(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol

C32H34N12O4 — CID 67109643

IUPAC(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(N)c2)n1.C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O3.C16H18N6O/c1-11(23)10-19-16-18-6-5-14(20-16)21-8-7-17-15(21)12-3-2-4-13(9-12)22(24)25;1-11(23)10-20-16-19-6-5-14(21-16)22-8-7-18-15(22)12-3-2-4-13(17)9-12/h2-9,11,23H,10H2,1H3,(H,18,19,20);2-9,11,23H,10,17H2,1H3,(H,19,20,21)/t2*11-/m00/s1
InChIKeyWVPPQBSEBHCTPO-QHUNOZLZSA-N
MW650.70 g/mol
LogP3.73
Rot. Bonds11

About (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 67109643) has the molecular formula C32H34N12O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID67109643
Molecular FormulaC32H34N12O4
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC Name(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(N)c2)n1.C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O3.C16H18N6O/c1-11(23)10-19-16-18-6-5-14(20-16)21-8-7-17-15(21)12-3-2-4-13(9-12)22(24)25;1-11(23)10-20-16-19-6-5-14(21-16)22-8-7-18-15(22)12-3-2-4-13(17)9-12/h2-9,11,23H,10H2,1H3,(H,18,19,20);2-9,11,23H,10,17H2,1H3,(H,19,20,21)/t2*11-/m00/s1
InChIKeyWVPPQBSEBHCTPO-QHUNOZLZSA-N
XLogP3.73
TPSA220.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol 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

(2S)-4-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]hexane-2,5-diol
CID 67109645
(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 121472236
4-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]morpholin-3-one
CID 67109713
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704
1-(3-nitroanilino)propan-2-ol
CID 43500225
6-[2-(3-aminophenyl)imidazol-1-yl]pyridine-2-carbonitrile
CID 64589204
4-[2-(3-aminophenyl)imidazol-1-yl]-2-ethyl-1H-pyrimidin-6-one
CID 136979916
N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 46881588
2-(2-fluorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
CID 121472223
3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
CID 82559262
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol
CID 98727860
5-methyl-6-(3-nitrophenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80974718

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 67109643) is (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc(N)c2)n1.C[C@H](O)CNc1nccc(-n2ccnc2-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is WVPPQBSEBHCTPO-QHUNOZLZSA-N. The full InChI is InChI=1S/C16H16N6O3.C16H18N6O/c1-11(23)10-19-16-18-6-5-14(20-16)21-8-7-17-15(21)12-3-2-4-13(9-12)22(24)25;1-11(23)10-20-16-19-6-5-14(21-16)22-8-7-18-15(22)12-3-2-4-13(17)9-12/h2-9,11,23H,10H2,1H3,(H,18,19,20);2-9,11,23H,10,17H2,1H3,(H,19,20,21)/t2*11-/m00/s1.
What are the key properties of (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 650.70 g/mol, XLogP of 3.73, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 67109643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).