N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine

C25H24ClN5O2 — CID 139973934

IUPACN-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)NCCCC2Nc1cccc(-c2nc(COc3cccc(Cl)c3)co2)c1
InChIInChI=1S/C25H24ClN5O2/c1-16-28-13-22-23(9-4-10-27-24(22)29-16)30-19-7-2-5-17(11-19)25-31-20(15-33-25)14-32-21-8-3-6-18(26)12-21/h2-3,5-8,11-13,15,23,30H,4,9-10,14H2,1H3,(H,27,28,29)
InChIKeySYYNSDWKRRZFQT-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.03
Rot. Bonds6

About N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine

N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine (PubChem CID 139973934) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine.

Molecular Properties

Compound NameN-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
PubChem CID139973934
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)NCCCC2Nc1cccc(-c2nc(COc3cccc(Cl)c3)co2)c1
InChIInChI=1S/C25H24ClN5O2/c1-16-28-13-22-23(9-4-10-27-24(22)29-16)30-19-7-2-5-17(11-19)25-31-20(15-33-25)14-32-21-8-3-6-18(26)12-21/h2-3,5-8,11-13,15,23,30H,4,9-10,14H2,1H3,(H,27,28,29)
InChIKeySYYNSDWKRRZFQT-UHFFFAOYSA-N
XLogP6.03
TPSA85.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine with MolForge

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]aniline
CID 61035750
methyl N-[4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]carbamate
CID 60522785
2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
CID 139973865
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
2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride
CID 139973855
N-[[2-(3-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]cyclohexanamine
CID 56662457
4-[(4-cyclobutylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 166351524
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-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 65288193
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-4-amine
CID 119923250
4-[(3,4-dimethylphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 112787327
2-(3-fluorophenyl)-4-[[3-[(3-methylphenyl)methoxy]phenoxy]methyl]-1,3-oxazole
CID 141030068

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The IUPAC name of N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine (CID 139973934) is N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine.
What is the SMILES notation for N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The canonical SMILES for N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine is Cc1ncc2c(n1)NCCCC2Nc1cccc(-c2nc(COc3cccc(Cl)c3)co2)c1.
What is the InChIKey of N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
The InChIKey is SYYNSDWKRRZFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-16-28-13-22-23(9-4-10-27-24(22)29-16)30-19-7-2-5-17(11-19)25-31-20(15-33-25)14-32-21-8-3-6-18(26)12-21/h2-3,5-8,11-13,15,23,30H,4,9-10,14H2,1H3,(H,27,28,29).
What are the key properties of N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine?
N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine has a molecular weight of 461.95 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-chlorophenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-5-amine is sourced from PubChem (CID 139973934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).