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

C17H18N6O3 — CID 121472236

IUPAC(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H18N6O3/c1-12(24)11-20-17-19-6-5-15(21-17)22-8-7-18-16(22)10-13-3-2-4-14(9-13)23(25)26/h2-9,12,24H,10-11H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeySHMZHAZBJGCLLQ-LBPRGKRZSA-N
MW354.37 g/mol
LogP1.95
Rot. Bonds7

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

(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 121472236) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID121472236
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H18N6O3/c1-12(24)11-20-17-19-6-5-15(21-17)22-8-7-18-16(22)10-13-3-2-4-14(9-13)23(25)26/h2-9,12,24H,10-11H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeySHMZHAZBJGCLLQ-LBPRGKRZSA-N
XLogP1.95
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-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
2-(2-fluorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
CID 121472223
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide
CID 118705794
(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
4-chloro-2-methylsulfanylpyrimidine;2-methylsulfanyl-4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidine;2-[(3-nitrophenyl)methyl]-3H-pyrrole
CID 159252451
1-(3-nitroanilino)propan-2-ol
CID 43500225
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
1-[(4-methylpyrimidin-2-yl)amino]propan-2-ol
CID 62958560
4-(2-benzylimidazol-1-yl)-2-methylsulfanylpyrimidine
CID 121475993

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 121472236) is (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is SHMZHAZBJGCLLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12(24)11-20-17-19-6-5-15(21-17)22-8-7-18-16(22)10-13-3-2-4-14(9-13)23(25)26/h2-9,12,24H,10-11H2,1H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 354.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 121472236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).