1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol

C25H29N5O3 — CID 42844368

IUPAC1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCc1nc(-c2ccccc2)nc(N2CCN(CC(C)O)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N5O3/c1-18(31)17-28-12-14-29(15-13-28)25-23(16-20-8-10-22(11-9-20)30(32)33)19(2)26-24(27-25)21-6-4-3-5-7-21/h3-11,18,31H,12-17H2,1-2H3
InChIKeyFUMNJDDJLOCWAL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.45
Rot. Bonds7

About 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol

1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (PubChem CID 42844368) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
PubChem CID42844368
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCc1nc(-c2ccccc2)nc(N2CCN(CC(C)O)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N5O3/c1-18(31)17-28-12-14-29(15-13-28)25-23(16-20-8-10-22(11-9-20)30(32)33)19(2)26-24(27-25)21-6-4-3-5-7-21/h3-11,18,31H,12-17H2,1-2H3
InChIKeyFUMNJDDJLOCWAL-UHFFFAOYSA-N
XLogP3.45
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 93122049
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029643
1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 46029580
(2S)-1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226399
(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93226066
1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 46029519
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 42844354
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 93224590

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (CID 42844368) is 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is Cc1nc(-c2ccccc2)nc(N2CCN(CC(C)O)CC2)c1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is FUMNJDDJLOCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18(31)17-28-12-14-29(15-13-28)25-23(16-20-8-10-22(11-9-20)30(32)33)19(2)26-24(27-25)21-6-4-3-5-7-21/h3-11,18,31H,12-17H2,1-2H3.
What are the key properties of 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 447.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42844368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).