(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone

C17H20ClN5O — CID 138382562

IUPAC(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)nc(N2CCCN(C(=O)c3ccncc3Cl)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-10-13(2)21-17(20-12)23-7-3-6-22(8-9-23)16(24)14-4-5-19-11-15(14)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyKFWVLACTKTWVNG-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.49
Rot. Bonds2

About (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone

(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138382562) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138382562
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)nc(N2CCCN(C(=O)c3ccncc3Cl)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-10-13(2)21-17(20-12)23-7-3-6-22(8-9-23)16(24)14-4-5-19-11-15(14)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyKFWVLACTKTWVNG-UHFFFAOYSA-N
XLogP2.49
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
CID 118174797
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031840
[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 24737037
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
(3-fluoro-4-pyridinyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340576
bis[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 150598584
4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
CID 154918620

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone (CID 138382562) is (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone is Cc1cc(C)nc(N2CCCN(C(=O)c3ccncc3Cl)CC2)n1.
What is the InChIKey of (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KFWVLACTKTWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-12-10-13(2)21-17(20-12)23-7-3-6-22(8-9-23)16(24)14-4-5-19-11-15(14)18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone?
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).