2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid

C12H10ClN5O4 — CID 21077545

IUPAC2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O4/c13-7-1-3-8(4-2-7)16-12-15-5-9(18(21)22)11(17-12)14-6-10(19)20/h1-5H,6H2,(H,19,20)(H2,14,15,16,17)
InChIKeyCIXPWNMIMRYDKU-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.28
Rot. Bonds6

About 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid (PubChem CID 21077545) has the molecular formula C12H10ClN5O4 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
PubChem CID21077545
Molecular FormulaC12H10ClN5O4
Molecular Weight323.70 g/mol
Exact Mass323.04
IUPAC Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O4/c13-7-1-3-8(4-2-7)16-12-15-5-9(18(21)22)11(17-12)14-6-10(19)20/h1-5H,6H2,(H,19,20)(H2,14,15,16,17)
InChIKeyCIXPWNMIMRYDKU-UHFFFAOYSA-N
XLogP2.28
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 68580617
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
4-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
CID 21080929
4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid (CID 21077545) is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid is O=C(O)CNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid?
The InChIKey is CIXPWNMIMRYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O4/c13-7-1-3-8(4-2-7)16-12-15-5-9(18(21)22)11(17-12)14-6-10(19)20/h1-5H,6H2,(H,19,20)(H2,14,15,16,17).
What are the key properties of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid?
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid has a molecular weight of 323.70 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 21077545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).