N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine

C24H27ClN4O — CID 139973630

IUPACN-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCCc1ncc2c(n1)N(CC)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O/c1-3-23-26-16-21-22(6-5-15-29(4-2)24(21)28-23)27-18-9-13-20(14-10-18)30-19-11-7-17(25)8-12-19/h7-14,16,22,27H,3-6,15H2,1-2H3
InChIKeyMQBGAQDGWCGEEM-UHFFFAOYSA-N
MW422.96 g/mol
LogP6.26
Rot. Bonds6

About N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine

N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (PubChem CID 139973630) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
PubChem CID139973630
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCCc1ncc2c(n1)N(CC)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O/c1-3-23-26-16-21-22(6-5-15-29(4-2)24(21)28-23)27-18-9-13-20(14-10-18)30-19-11-7-17(25)8-12-19/h7-14,16,22,27H,3-6,15H2,1-2H3
InChIKeyMQBGAQDGWCGEEM-UHFFFAOYSA-N
XLogP6.26
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
CID 139973870
N-[4-(4-chlorophenoxy)phenyl]-2-methyl-8-propan-2-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
CID 139973704
N-[4-(4-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-5-amine
CID 139973712
N-[2-(4-chlorophenyl)sulfanylphenyl]-8-methyl-2-propyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
CID 139973797
8-[2-(1-benzylpiperidin-4-yl)ethyl]-N-[3-(3-chlorophenoxy)phenyl]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
CID 139973709
N-[3-(3-chlorophenoxy)phenyl]-2-methyl-8-(1,3-thiazol-4-ylmethyl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
CID 139973869
N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-6-ethoxypyridin-3-amine
CID 82690731
N-(4-chlorophenyl)-1-ethylpyrrolidin-3-amine
CID 154333311
2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385123
1-acetyl-N-[4-(4-chlorophenoxy)phenyl]piperidine-4-carboxamide
CID 6468150
[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 139973819
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
CID 61278331

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (CID 139973630) is N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is CCc1ncc2c(n1)N(CC)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The InChIKey is MQBGAQDGWCGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-3-23-26-16-21-22(6-5-15-29(4-2)24(21)28-23)27-18-9-13-20(14-10-18)30-19-11-7-17(25)8-12-19/h7-14,16,22,27H,3-6,15H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine has a molecular weight of 422.96 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is sourced from PubChem (CID 139973630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).