[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone

C33H36N4O2 — CID 42775057

IUPAC[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C33H36N4O2/c1-4-31-30(23-25-11-17-29(39-3)18-12-25)32(35-24(2)34-31)36-19-8-20-37(22-21-36)33(38)28-15-13-27(14-16-28)26-9-6-5-7-10-26/h5-7,9-18H,4,8,19-23H2,1-3H3
InChIKeyFCCVEOURIACDDS-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.97
Rot. Bonds7

About [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone

[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone (PubChem CID 42775057) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
PubChem CID42775057
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC Name[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C33H36N4O2/c1-4-31-30(23-25-11-17-29(39-3)18-12-25)32(35-24(2)34-31)36-19-8-20-37(22-21-36)33(38)28-15-13-27(14-16-28)26-9-6-5-7-10-26/h5-7,9-18H,4,8,19-23H2,1-3H3
InChIKeyFCCVEOURIACDDS-UHFFFAOYSA-N
XLogP5.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029658
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one
CID 4182938
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 5101787
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone (CID 42775057) is [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone is CCc1nc(C)nc(N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1Cc1ccc(OC)cc1.
What is the InChIKey of [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is FCCVEOURIACDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-4-31-30(23-25-11-17-29(39-3)18-12-25)32(35-24(2)34-31)36-19-8-20-37(22-21-36)33(38)28-15-13-27(14-16-28)26-9-6-5-7-10-26/h5-7,9-18H,4,8,19-23H2,1-3H3.
What are the key properties of [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 520.68 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 42775057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).