1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol

C17H21ClN4O — CID 46982451

IUPAC1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol
SMILESCc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCNCC2
InChIInChI=1S/C17H21ClN4O/c1-11-21-15-7-9-19-8-6-13(15)17(22-11)20-10-16(23)12-4-2-3-5-14(12)18/h2-5,16,19,23H,6-10H2,1H3,(H,20,21,22)
InChIKeyCFDKHEHUMDDDHJ-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.27
Rot. Bonds4

About 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol

1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol (PubChem CID 46982451) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol
PubChem CID46982451
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol
SMILESCc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCNCC2
InChIInChI=1S/C17H21ClN4O/c1-11-21-15-7-9-19-8-6-13(15)17(22-11)20-10-16(23)12-4-2-3-5-14(12)18/h2-5,16,19,23H,6-10H2,1H3,(H,20,21,22)
InChIKeyCFDKHEHUMDDDHJ-UHFFFAOYSA-N
XLogP2.27
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol?
The IUPAC name of 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol (CID 46982451) is 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol?
The canonical SMILES for 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol is Cc1nc2c(c(NCC(O)c3ccccc3Cl)n1)CCNCC2.
What is the InChIKey of 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol?
The InChIKey is CFDKHEHUMDDDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-21-15-7-9-19-8-6-13(15)17(22-11)20-10-16(23)12-4-2-3-5-14(12)18/h2-5,16,19,23H,6-10H2,1H3,(H,20,21,22).
What are the key properties of 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol?
1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol has a molecular weight of 332.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol is sourced from PubChem (CID 46982451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).