2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid

C27H26N7O8P — CID 135360359

IUPAC2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid
SMILESCOc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(P(=O)(NCC(=O)O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C27H26N7O8P/c1-42-18-8-4-16(5-9-18)24(32-26(39)20-13-28-25(33-27(20)40)21-3-2-12-29-34-21)17-6-10-19(11-7-17)43(41,30-14-22(35)36)31-15-23(37)38/h2-13,24H,14-15H2,1H3,(H,32,39)(H,35,36)(H,37,38)(H,28,33,40)(H2,30,31,41)
InChIKeyJTJVRLVWEZVPBG-UHFFFAOYSA-N
MW607.52 g/mol
LogP0.92
Rot. Bonds13

About 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid

2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid (PubChem CID 135360359) has the molecular formula C27H26N7O8P and a molecular weight of 607.52 g/mol. Its IUPAC name is 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid
PubChem CID135360359
Molecular FormulaC27H26N7O8P
Molecular Weight607.52 g/mol
Exact Mass607.16
IUPAC Name2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid
SMILESCOc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(P(=O)(NCC(=O)O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C27H26N7O8P/c1-42-18-8-4-16(5-9-18)24(32-26(39)20-13-28-25(33-27(20)40)21-3-2-12-29-34-21)17-6-10-19(11-7-17)43(41,30-14-22(35)36)31-15-23(37)38/h2-13,24H,14-15H2,1H3,(H,32,39)(H,35,36)(H,37,38)(H,28,33,40)(H2,30,31,41)
InChIKeyJTJVRLVWEZVPBG-UHFFFAOYSA-N
XLogP0.92
TPSA225.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid with MolForge

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Related Compounds

3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid
CID 135360246
ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate
CID 71537891
hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
CID 71537024
ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
CID 71547334
butane;hydroxy-oxo-[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenoxy]phosphanium
CID 89462711
3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272870
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72879148
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
CID 129057687
hydroxy-oxo-[[4-[[(6-oxo-2-pyridin-2-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]methyl]phosphanium
CID 89462761
3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121277677
N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide
CID 53494713

Frequently Asked Questions

What is the IUPAC name of 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid?
The IUPAC name of 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid (CID 135360359) is 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid.
What is the SMILES notation for 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid?
The canonical SMILES for 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid is COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(P(=O)(NCC(=O)O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid?
The InChIKey is JTJVRLVWEZVPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N7O8P/c1-42-18-8-4-16(5-9-18)24(32-26(39)20-13-28-25(33-27(20)40)21-3-2-12-29-34-21)17-6-10-19(11-7-17)43(41,30-14-22(35)36)31-15-23(37)38/h2-13,24H,14-15H2,1H3,(H,32,39)(H,35,36)(H,37,38)(H,28,33,40)(H2,30,31,41).
What are the key properties of 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid?
2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid has a molecular weight of 607.52 g/mol, XLogP of 0.92, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid is sourced from PubChem (CID 135360359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).