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

C15H17N5O4 — CID 122064259

IUPAC4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
SMILESNc1nc(NC(CCC(=O)O)Cc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c16-14-12(20(23)24)9-17-15(19-14)18-11(6-7-13(21)22)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,21,22)(H3,16,17,18,19)
InChIKeyRIPVSSHJYRPJGO-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.86
Rot. Bonds8

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

4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid (PubChem CID 122064259) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
PubChem CID122064259
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
SMILESNc1nc(NC(CCC(=O)O)Cc2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c16-14-12(20(23)24)9-17-15(19-14)18-11(6-7-13(21)22)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,21,22)(H3,16,17,18,19)
InChIKeyRIPVSSHJYRPJGO-UHFFFAOYSA-N
XLogP1.86
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.86
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

(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
CID 122064278
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045850
4-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-5-phenylpentanoic acid
CID 122064162
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607
2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
CID 133350499
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
4-[(2-methylpyrimidin-4-yl)amino]-5-phenylpentanoic acid
CID 122064202

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid (CID 122064259) is 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid is Nc1nc(NC(CCC(=O)O)Cc2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid?
The InChIKey is RIPVSSHJYRPJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c16-14-12(20(23)24)9-17-15(19-14)18-11(6-7-13(21)22)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,21,22)(H3,16,17,18,19).
What are the key properties of 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid?
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid has a molecular weight of 331.33 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122064259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).