(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone

C21H23N5O — CID 138383185

IUPAC(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nccc4ccccc34)CC2)nc(C)n1
InChIInChI=1S/C21H23N5O/c1-15-14-19(24-16(2)23-15)21(27)26-11-5-10-25(12-13-26)20-18-7-4-3-6-17(18)8-9-22-20/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyKAEYEPODHWLLMT-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.99
Rot. Bonds2

About (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone

(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone (PubChem CID 138383185) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
PubChem CID138383185
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(c3nccc4ccccc34)CC2)nc(C)n1
InChIInChI=1S/C21H23N5O/c1-15-14-19(24-16(2)23-15)21(27)26-11-5-10-25(12-13-26)20-18-7-4-3-6-17(18)8-9-22-20/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyKAEYEPODHWLLMT-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333323
(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
CID 138381184
[2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363662
azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109332175
[4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110854718
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331556
4-(4-isoquinolin-1-ylpiperazin-1-yl)-N,N,6-trimethylpyrimidin-2-amine
CID 165433962
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]-piperidin-1-ylmethanone
CID 53010054
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone (CID 138383185) is (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCN(c3nccc4ccccc34)CC2)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is KAEYEPODHWLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-14-19(24-16(2)23-15)21(27)26-11-5-10-25(12-13-26)20-18-7-4-3-6-17(18)8-9-22-20/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone?
(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 138383185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).