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

C23H25ClN4O — CID 139973870

IUPACN-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCCc1ncc2c(n1)N(C)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O/c1-3-22-25-15-20-21(5-4-14-28(2)23(20)27-22)26-17-8-12-19(13-9-17)29-18-10-6-16(24)7-11-18/h6-13,15,21,26H,3-5,14H2,1-2H3
InChIKeyPJFPSXZORKHFTK-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.87
Rot. Bonds5

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

N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (PubChem CID 139973870) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
PubChem CID139973870
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCCc1ncc2c(n1)N(C)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O/c1-3-22-25-15-20-21(5-4-14-28(2)23(20)27-22)26-17-8-12-19(13-9-17)29-18-10-6-16(24)7-11-18/h6-13,15,21,26H,3-5,14H2,1-2H3
InChIKeyPJFPSXZORKHFTK-UHFFFAOYSA-N
XLogP5.87
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-2,9-diethyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
CID 139973630
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
(E)-1-[4-[2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 139973656
[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-[1-[2-(4-chlorophenoxy)ethyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60525893
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
CID 61278331
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
(2R)-2-[2-[2-(4-chlorophenoxy)phenoxy]ethyl]-1-methylpyrrolidine
CID 124942694

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (CID 139973870) is N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is CCc1ncc2c(n1)N(C)CCCC2Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The InChIKey is PJFPSXZORKHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-3-22-25-15-20-21(5-4-14-28(2)23(20)27-22)26-17-8-12-19(13-9-17)29-18-10-6-16(24)7-11-18/h6-13,15,21,26H,3-5,14H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
N-[4-(4-chlorophenoxy)phenyl]-2-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine has a molecular weight of 408.93 g/mol, XLogP of 5.87, 5 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-ethyl-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is sourced from PubChem (CID 139973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).