4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C18H21ClN4 — CID 50977640

IUPAC4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCc4c(Cl)cccc4C3)n1)CCNCC2
InChIInChI=1S/C18H21ClN4/c1-12-21-17-6-9-20-8-5-15(17)18(22-12)23-10-7-14-13(11-23)3-2-4-16(14)19/h2-4,20H,5-11H2,1H3
InChIKeyLPSNSEHHLIBQMX-UHFFFAOYSA-N
MW328.85 g/mol
LogP2.69
Rot. Bonds1

About 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 50977640) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID50977640
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC Name4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCc4c(Cl)cccc4C3)n1)CCNCC2
InChIInChI=1S/C18H21ClN4/c1-12-21-17-6-9-20-8-5-15(17)18(22-12)23-10-7-14-13(11-23)3-2-4-16(14)19/h2-4,20H,5-11H2,1H3
InChIKeyLPSNSEHHLIBQMX-UHFFFAOYSA-N
XLogP2.69
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

5-(Aminomethyl)-6-(2-chlorophenyl)-2-phenylpyrimidin-4-amine
CID 10125645
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(2-methylphenyl)pyrimidin-4-amine
CID 10215577
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
2-(2-Chlorophenyl)-4-piperazin-1-ylquinazoline
CID 3232608
9-chloro-7-(2-chlorophenyl)-6,7-dihydro-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225526
2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25070909
2-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25071230
2-tert-butyl-7-(2-chlorophenyl)-6-(4-chlorophenyl)-N-isopropylpyrido[2,3-d]pyrimidin-4-amine
CID 25095275
4-(3-Chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129528
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132
Sdccgsbi-0663041.P001
CID 44453652

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 50977640) is 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1nc2c(c(N3CCc4c(Cl)cccc4C3)n1)CCNCC2.
What is the InChIKey of 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is LPSNSEHHLIBQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4/c1-12-21-17-6-9-20-8-5-15(17)18(22-12)23-10-7-14-13(11-23)3-2-4-16(14)19/h2-4,20H,5-11H2,1H3.
What are the key properties of 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 328.85 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 50977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).