[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone

C29H30N4O — CID 4095637

IUPAC[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C(C)C
InChIInChI=1S/C29H30N4O/c1-20(2)26-21(3)30-27(23-11-5-4-6-12-23)31-28(26)32-16-18-33(19-17-32)29(34)25-15-9-13-22-10-7-8-14-24(22)25/h4-15,20H,16-19H2,1-3H3
InChIKeyYFKNVZQVSYEDCZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.69
Rot. Bonds4

About [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone

[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 4095637) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID4095637
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C(C)C
InChIInChI=1S/C29H30N4O/c1-20(2)26-21(3)30-27(23-11-5-4-6-12-23)31-28(26)32-16-18-33(19-17-32)29(34)25-15-9-13-22-10-7-8-14-24(22)25/h4-15,20H,16-19H2,1-3H3
InChIKeyYFKNVZQVSYEDCZ-UHFFFAOYSA-N
XLogP5.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3247736
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 4559805
2-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 3308843
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42778639
cyclopropyl-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 3630991
(3-bromophenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 1030311
N-(2,6-dimethylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 3556625
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylmethoxyethanone
CID 4104537
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
N-(3-methylphenyl)-4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 5169182

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone (CID 4095637) is [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone is Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C(C)C.
What is the InChIKey of [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is YFKNVZQVSYEDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20(2)26-21(3)30-27(23-11-5-4-6-12-23)31-28(26)32-16-18-33(19-17-32)29(34)25-15-9-13-22-10-7-8-14-24(22)25/h4-15,20H,16-19H2,1-3H3.
What are the key properties of [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 450.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 4095637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).