[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid

C68H75ClN12O23P4 — CID 160864152

IUPAC[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)Cl)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)O)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn2)cc1.Nc1ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn1
InChIInChI=1S/C21H20ClN3O3.C21H25N3O9P2.C21H21N3O4.C5H9N3O7P2/c1-27-18-7-3-15(4-8-18)13-25(14-16-5-9-19(28-2)10-6-16)21-23-11-17(12-24-21)20(22)26;1-32-18-7-3-15(4-8-18)13-24(14-16-5-9-19(33-2)10-6-16)20-22-11-17(12-23-20)21(25,34(26,27)28)35(29,30)31;1-27-18-7-3-15(4-8-18)13-24(14-16-5-9-19(28-2)10-6-16)21-22-11-17(12-23-21)20(25)26;6-4-7-1-3(2-8-4)5(9,16(10,11)12)17(13,14)15/h3-12H,13-14H2,1-2H3;3-12,25H,13-14H2,1-2H3,(H2,26,27,28)(H2,29,30,31);3-12H,13-14H2,1-2H3,(H,25,26);1-2,9H,(H2,6,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeySKWPNVAPRGYJIH-UHFFFAOYSA-N
MW1587.76 g/mol
LogP8.15
Rot. Bonds29

About [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid

[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid (PubChem CID 160864152) has the molecular formula C68H75ClN12O23P4 and a molecular weight of 1587.76 g/mol. Its IUPAC name is [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid
PubChem CID160864152
Molecular FormulaC68H75ClN12O23P4
Molecular Weight1587.76 g/mol
Exact Mass1586.37
IUPAC Name[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)Cl)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)O)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn2)cc1.Nc1ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn1
InChIInChI=1S/C21H20ClN3O3.C21H25N3O9P2.C21H21N3O4.C5H9N3O7P2/c1-27-18-7-3-15(4-8-18)13-25(14-16-5-9-19(28-2)10-6-16)21-23-11-17(12-24-21)20(22)26;1-32-18-7-3-15(4-8-18)13-24(14-16-5-9-19(33-2)10-6-16)20-22-11-17(12-23-20)21(25,34(26,27)28)35(29,30)31;1-27-18-7-3-15(4-8-18)13-24(14-16-5-9-19(28-2)10-6-16)21-22-11-17(12-23-21)20(25)26;6-4-7-1-3(2-8-4)5(9,16(10,11)12)17(13,14)15/h3-12H,13-14H2,1-2H3;3-12,25H,13-14H2,1-2H3,(H2,26,27,28)(H2,29,30,31);3-12H,13-14H2,1-2H3,(H,25,26);1-2,9H,(H2,6,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeySKWPNVAPRGYJIH-UHFFFAOYSA-N
XLogP8.15
TPSA519.19 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001587.76
LogP ≤ 58.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid with MolForge

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Related Compounds

1-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]ethanone
CID 67294293
sodium;5-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine;5-bromopyrimidin-2-amine;1-(chloromethyl)-4-methoxybenzene;hydride
CID 157180861
5-amino-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81447512
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 87576937
[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl carbamate
CID 175409490
ethyl N-[4-amino-2-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]carbamate
CID 110180031
4-(aminomethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 134264948
5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
2-amino-N-[(4-methoxyphenyl)methyl]-N-quinolin-3-ylpyrimidine-5-carboxamide
CID 118961847
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748

Frequently Asked Questions

What is the IUPAC name of [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid?
The IUPAC name of [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid (CID 160864152) is [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)Cl)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(=O)O)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn2)cc1.Nc1ncc(C(O)(P(=O)(O)O)P(=O)(O)O)cn1.
What is the InChIKey of [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid?
The InChIKey is SKWPNVAPRGYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3.C21H25N3O9P2.C21H21N3O4.C5H9N3O7P2/c1-27-18-7-3-15(4-8-18)13-25(14-16-5-9-19(28-2)10-6-16)21-23-11-17(12-24-21)20(22)26;1-32-18-7-3-15(4-8-18)13-24(14-16-5-9-19(33-2)10-6-16)20-22-11-17(12-23-20)21(25,34(26,27)28)35(29,30)31;1-27-18-7-3-15(4-8-18)13-24(14-16-5-9-19(28-2)10-6-16)21-22-11-17(12-23-21)20(25)26;6-4-7-1-3(2-8-4)5(9,16(10,11)12)17(13,14)15/h3-12H,13-14H2,1-2H3;3-12,25H,13-14H2,1-2H3,(H2,26,27,28)(H2,29,30,31);3-12H,13-14H2,1-2H3,(H,25,26);1-2,9H,(H2,6,7,8)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid?
[(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid has a molecular weight of 1587.76 g/mol, XLogP of 8.15, 29 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-aminopyrimidin-5-yl)-hydroxy-phosphonomethyl]phosphonic acid;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carbonyl chloride;2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidine-5-carboxylic acid;[[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-hydroxy-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 160864152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).