[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C19H25N5O — CID 75373060

IUPAC[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(c3ccnc(N(C)C)n3)CC2)c1
InChIInChI=1S/C19H25N5O/c1-15-6-4-7-16(14-15)18(25)24-11-5-10-23(12-13-24)17-8-9-20-19(21-17)22(2)3/h4,6-9,14H,5,10-13H2,1-3H3
InChIKeyLJIYMOAQUBEBIG-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.20
Rot. Bonds3

About [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 75373060) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID75373060
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(c3ccnc(N(C)C)n3)CC2)c1
InChIInChI=1S/C19H25N5O/c1-15-6-4-7-16(14-15)18(25)24-11-5-10-23(12-13-24)17-8-9-20-19(21-17)22(2)3/h4,6-9,14H,5,10-13H2,1-3H3
InChIKeyLJIYMOAQUBEBIG-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(3-chlorophenyl)-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133298621
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
[4-(3-aminopyridine-2-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 136556893
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 56794216
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 75373060) is [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(c3ccnc(N(C)C)n3)CC2)c1.
What is the InChIKey of [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is LJIYMOAQUBEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-15-6-4-7-16(14-15)18(25)24-11-5-10-23(12-13-24)17-8-9-20-19(21-17)22(2)3/h4,6-9,14H,5,10-13H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 339.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 75373060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).