(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C24H31N7O10 — CID 86686257

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOCC(=O)N1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3)cn2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H25N7O4.C4H6O6/c1-30-13-17(28)26-5-7-27(8-6-26)19-23-10-16(11-24-19)15-4-2-3-14(9-15)12-31-20(29)25-18(21)22;5-1(3(7)8)2(6)4(9)10/h2-4,9-11H,5-8,12-13H2,1H3,(H4,21,22,25,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyIMOQJJZZMLNCBV-LREBCSMRSA-N
MW577.55 g/mol
LogP-1.77
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 86686257) has the molecular formula C24H31N7O10 and a molecular weight of 577.55 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID86686257
Molecular FormulaC24H31N7O10
Molecular Weight577.55 g/mol
Exact Mass577.21
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOCC(=O)N1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3)cn2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C20H25N7O4.C4H6O6/c1-30-13-17(28)26-5-7-27(8-6-26)19-23-10-16(11-24-19)15-4-2-3-14(9-15)12-31-20(29)25-18(21)22;5-1(3(7)8)2(6)4(9)10/h2-4,9-11H,5-8,12-13H2,1H3,(H4,21,22,25,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyIMOQJJZZMLNCBV-LREBCSMRSA-N
XLogP-1.77
TPSA264.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazine-1-carboxamide
CID 118132495
1-(diaminomethylidene)-3-[[3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132405
1-(diaminomethylidene)-3-[[3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132407
methyl 3-chloro-4-[4-[5-[3-[(diaminomethylidenecarbamoylamino)methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoate
CID 86686265
1-(diaminomethylidene)-3-[[3-[2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132413
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 46454717
1-(diaminomethylidene)-3-[[3-[2-[3-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]urea
CID 118132404
1-(diaminomethylidene)-3-[[3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidin-5-yl]phenyl]methyl]urea
CID 118132417
1-[4-[5-(2-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
CID 141044306
(2R)-4-(2-methoxyacetyl)-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 92610806
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 86686257) is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is COCC(=O)N1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3)cn2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is IMOQJJZZMLNCBV-LREBCSMRSA-N. The full InChI is InChI=1S/C20H25N7O4.C4H6O6/c1-30-13-17(28)26-5-7-27(8-6-26)19-23-10-16(11-24-19)15-4-2-3-14(9-15)12-31-20(29)25-18(21)22;5-1(3(7)8)2(6)4(9)10/h2-4,9-11H,5-8,12-13H2,1H3,(H4,21,22,25,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 577.55 g/mol, XLogP of -1.77, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 86686257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).