(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol

C12H13N5O3 — CID 95346615

IUPAC(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
SMILESNc1nc(N[C@H](CO)c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-11-10(17(19)20)6-14-12(16-11)15-9(7-18)8-4-2-1-3-5-8/h1-6,9,18H,7H2,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyLMUVVIJJYUFWOJ-SECBINFHSA-N
MW275.27 g/mol
LogP1.11
Rot. Bonds5

About (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol

(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol (PubChem CID 95346615) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
PubChem CID95346615
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
SMILESNc1nc(N[C@H](CO)c2ccccc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-11-10(17(19)20)6-14-12(16-11)15-9(7-18)8-4-2-1-3-5-8/h1-6,9,18H,7H2,(H3,13,14,15,16)/t9-/m1/s1
InChIKeyLMUVVIJJYUFWOJ-SECBINFHSA-N
XLogP1.11
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.11
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'}

Analyze (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
CID 133350499
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
(2S)-2-[(5-bromopyrimidin-2-yl)amino]-2-phenylethanol
CID 95179696
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol (CID 95346615) is (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol is Nc1nc(N[C@H](CO)c2ccccc2)ncc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol?
The InChIKey is LMUVVIJJYUFWOJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-11-10(17(19)20)6-14-12(16-11)15-9(7-18)8-4-2-1-3-5-8/h1-6,9,18H,7H2,(H3,13,14,15,16)/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol?
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol has a molecular weight of 275.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol is sourced from PubChem (CID 95346615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).