(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C26H29ClN4O2 — CID 1027091

IUPAC(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H29ClN4O2/c1-18-24(17-20-5-11-23(33-3)12-6-20)25(29-19(2)28-18)30-13-4-14-31(16-15-30)26(32)21-7-9-22(27)10-8-21/h5-12H,4,13-17H2,1-3H3
InChIKeyXRZBPQYLZUGFDS-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.70
Rot. Bonds5

About (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 1027091) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID1027091
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H29ClN4O2/c1-18-24(17-20-5-11-23(33-3)12-6-20)25(29-19(2)28-18)30-13-4-14-31(16-15-30)26(32)21-7-9-22(27)10-8-21/h5-12H,4,13-17H2,1-3H3
InChIKeyXRZBPQYLZUGFDS-UHFFFAOYSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 1027091) is (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XRZBPQYLZUGFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-18-24(17-20-5-11-23(33-3)12-6-20)25(29-19(2)28-18)30-13-4-14-31(16-15-30)26(32)21-7-9-22(27)10-8-21/h5-12H,4,13-17H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 465.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 1027091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).