1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane

C23H25ClN4 — CID 42774947

IUPAC1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc(-c2ccccc2)nc(N2CCCNCC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4/c1-17-21(16-18-8-10-20(24)11-9-18)23(28-14-5-12-25-13-15-28)27-22(26-17)19-6-3-2-4-7-19/h2-4,6-11,25H,5,12-16H2,1H3
InChIKeyRHHQIXUNWZPXPN-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.50
Rot. Bonds4

About 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane

1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane (PubChem CID 42774947) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
PubChem CID42774947
Molecular FormulaC23H25ClN4
Molecular Weight392.93 g/mol
Exact Mass392.18
IUPAC Name1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc(-c2ccccc2)nc(N2CCCNCC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4/c1-17-21(16-18-8-10-20(24)11-9-18)23(28-14-5-12-25-13-15-28)27-22(26-17)19-6-3-2-4-7-19/h2-4,6-11,25H,5,12-16H2,1H3
InChIKeyRHHQIXUNWZPXPN-UHFFFAOYSA-N
XLogP4.50
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane
CID 56767279
5-[(4-chlorophenyl)methyl]-4-ethyl-2-phenyl-6-piperazin-1-ylpyrimidine
CID 42774952
1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 46029580
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42665262
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane (CID 42774947) is 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane is Cc1nc(-c2ccccc2)nc(N2CCCNCC2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane?
The InChIKey is RHHQIXUNWZPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4/c1-17-21(16-18-8-10-20(24)11-9-18)23(28-14-5-12-25-13-15-28)27-22(26-17)19-6-3-2-4-7-19/h2-4,6-11,25H,5,12-16H2,1H3.
What are the key properties of 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane?
1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane has a molecular weight of 392.93 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 42774947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).