(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C19H21ClN4O — CID 133298621

IUPAC(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(c2ccnc(C3CC3)n2)CC1
InChIInChI=1S/C19H21ClN4O/c20-16-4-1-3-15(13-16)19(25)24-10-2-9-23(11-12-24)17-7-8-21-18(22-17)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyWUMKAKJQIUBCFJ-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.36
Rot. Bonds3

About (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133298621) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133298621
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(c2ccnc(C3CC3)n2)CC1
InChIInChI=1S/C19H21ClN4O/c20-16-4-1-3-15(13-16)19(25)24-10-2-9-23(11-12-24)17-7-8-21-18(22-17)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyWUMKAKJQIUBCFJ-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azetidin-1-yl)-2-cyclopropylpyrimidine
CID 131087729
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 75373060
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]methanone
CID 109166494
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-cyclopropylpyrimidine
CID 171327094
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
6-[4-(3-chlorobenzoyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 133335007
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 133298621) is (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCCN(c2ccnc(C3CC3)n2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WUMKAKJQIUBCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c20-16-4-1-3-15(13-16)19(25)24-10-2-9-23(11-12-24)17-7-8-21-18(22-17)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2.
What are the key properties of (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 356.86 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133298621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).