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

C26H36N4O2 — CID 1029658

IUPACcyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)C3CCCC3)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C26H36N4O2/c1-4-24-23(18-20-10-12-22(32-3)13-11-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)26(31)21-8-5-6-9-21/h10-13,21H,4-9,14-18H2,1-3H3
InChIKeyRXPUJTJQRHYAKV-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.18
Rot. Bonds6

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

cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 1029658) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID1029658
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Namecyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)nc(N2CCCN(C(=O)C3CCCC3)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C26H36N4O2/c1-4-24-23(18-20-10-12-22(32-3)13-11-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)26(31)21-8-5-6-9-21/h10-13,21H,4-9,14-18H2,1-3H3
InChIKeyRXPUJTJQRHYAKV-UHFFFAOYSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 83286476
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 1027771
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
cyclopropyl-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282859

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 1029658) is cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCc1nc(C)nc(N2CCCN(C(=O)C3CCCC3)CC2)c1Cc1ccc(OC)cc1.
What is the InChIKey of cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RXPUJTJQRHYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-4-24-23(18-20-10-12-22(32-3)13-11-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)26(31)21-8-5-6-9-21/h10-13,21H,4-9,14-18H2,1-3H3.
What are the key properties of cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 436.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 1029658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).