3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol

C21H22N4O3 — CID 133400183

IUPAC3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
SMILESCc1cc(NC(C)C(O)Cc2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O3/c1-14-11-20(23-15(2)19(26)12-16-7-4-3-5-8-16)24-21(22-14)17-9-6-10-18(13-17)25(27)28/h3-11,13,15,19,26H,12H2,1-2H3,(H,22,23,24)
InChIKeySIXNPRAIMVZEJI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.76
Rot. Bonds7

About 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol

3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol (PubChem CID 133400183) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
PubChem CID133400183
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
SMILESCc1cc(NC(C)C(O)Cc2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O3/c1-14-11-20(23-15(2)19(26)12-16-7-4-3-5-8-16)24-21(22-14)17-9-6-10-18(13-17)25(27)28/h3-11,13,15,19,26H,12H2,1-2H3,(H,22,23,24)
InChIKeySIXNPRAIMVZEJI-UHFFFAOYSA-N
XLogP3.76
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-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

(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
CID 47053364
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol?
The IUPAC name of 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol (CID 133400183) is 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol.
What is the SMILES notation for 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol?
The canonical SMILES for 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol is Cc1cc(NC(C)C(O)Cc2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol?
The InChIKey is SIXNPRAIMVZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-11-20(23-15(2)19(26)12-16-7-4-3-5-8-16)24-21(22-14)17-9-6-10-18(13-17)25(27)28/h3-11,13,15,19,26H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol?
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol has a molecular weight of 378.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol is sourced from PubChem (CID 133400183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).