4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one

C24H33ClN4O2 — CID 4182938

IUPAC4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCc1nc(C)nc(N2CCCN(C(=O)CCCCl)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C24H33ClN4O2/c1-4-22-21(17-19-8-10-20(31-3)11-9-19)24(27-18(2)26-22)29-14-6-13-28(15-16-29)23(30)7-5-12-25/h8-11H,4-7,12-17H2,1-3H3
InChIKeyDZOOMIBSKZXNQF-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.00
Rot. Bonds8

About 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one

4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 4182938) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID4182938
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCc1nc(C)nc(N2CCCN(C(=O)CCCCl)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C24H33ClN4O2/c1-4-22-21(17-19-8-10-20(31-3)11-9-19)24(27-18(2)26-22)29-14-6-13-28(15-16-29)23(30)7-5-12-25/h8-11H,4-7,12-17H2,1-3H3
InChIKeyDZOOMIBSKZXNQF-UHFFFAOYSA-N
XLogP4.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029658
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
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-[(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-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one (CID 4182938) is 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one is CCc1nc(C)nc(N2CCCN(C(=O)CCCCl)CC2)c1Cc1ccc(OC)cc1.
What is the InChIKey of 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is DZOOMIBSKZXNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-4-22-21(17-19-8-10-20(31-3)11-9-19)24(27-18(2)26-22)29-14-6-13-28(15-16-29)23(30)7-5-12-25/h8-11H,4-7,12-17H2,1-3H3.
What are the key properties of 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one?
4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 445.01 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 4182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).