2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine

C22H25N5O — CID 139973865

IUPAC2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)N(C)CCCC2Nc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H25N5O/c1-16-24-14-20-21(9-5-11-27(2)22(20)25-16)26-18-7-3-8-19(12-18)28-15-17-6-4-10-23-13-17/h3-4,6-8,10,12-14,21,26H,5,9,11,15H2,1-2H3
InChIKeyCFRHJACVZRVMOK-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.14
Rot. Bonds5

About 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine

2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (PubChem CID 139973865) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.

Molecular Properties

Compound Name2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
PubChem CID139973865
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine
SMILESCc1ncc2c(n1)N(C)CCCC2Nc1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H25N5O/c1-16-24-14-20-21(9-5-11-27(2)22(20)25-16)26-18-7-3-8-19(12-18)28-15-17-6-4-10-23-13-17/h3-4,6-8,10,12-14,21,26H,5,9,11,15H2,1-2H3
InChIKeyCFRHJACVZRVMOK-UHFFFAOYSA-N
XLogP4.14
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine with MolForge

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Related Compounds

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
2-(cyclopropylmethylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 119846170
N-benzyl-2,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-amine
CID 139973674
[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
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
2-(1-hydroxycyclohexyl)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 111536786
3-piperidin-4-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]butanamide
CID 119846178
1-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]cyclopentane-1-carboxamide
CID 110899598
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
(4-anilinopiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 86826233
3-amino-N-[3-(pyridin-3-ylmethoxy)phenyl]butanamide;dihydrochloride
CID 119846183

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The IUPAC name of 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine (CID 139973865) is 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine.
What is the SMILES notation for 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The canonical SMILES for 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is Cc1ncc2c(n1)N(C)CCCC2Nc1cccc(OCc2cccnc2)c1.
What is the InChIKey of 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
The InChIKey is CFRHJACVZRVMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-16-24-14-20-21(9-5-11-27(2)22(20)25-16)26-18-7-3-8-19(12-18)28-15-17-6-4-10-23-13-17/h3-4,6-8,10,12-14,21,26H,5,9,11,15H2,1-2H3.
What are the key properties of 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine?
2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine has a molecular weight of 375.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-5-amine is sourced from PubChem (CID 139973865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).