4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

C21H22N4O — CID 137299242

IUPAC4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccnc1)CCC2
InChIInChI=1S/C21H22N4O/c1-15-23-20-5-3-11-25(13-16-4-2-10-22-12-16)14-19(20)21(24-15)17-6-8-18(26)9-7-17/h2,4,6-10,12,26H,3,5,11,13-14H2,1H3
InChIKeyOOJRNEBPMGFPGY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.50
Rot. Bonds3

About 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (PubChem CID 137299242) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
PubChem CID137299242
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccnc1)CCC2
InChIInChI=1S/C21H22N4O/c1-15-23-20-5-3-11-25(13-16-4-2-10-22-12-16)14-19(20)21(24-15)17-6-8-18(26)9-7-17/h2,4,6-10,12,26H,3,5,11,13-14H2,1H3
InChIKeyOOJRNEBPMGFPGY-UHFFFAOYSA-N
XLogP3.50
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The IUPAC name of 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (CID 137299242) is 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is Cc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccnc1)CCC2.
What is the InChIKey of 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The InChIKey is OOJRNEBPMGFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-23-20-5-3-11-25(13-16-4-2-10-22-12-16)14-19(20)21(24-15)17-6-8-18(26)9-7-17/h2,4,6-10,12,26H,3,5,11,13-14H2,1H3.
What are the key properties of 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol has a molecular weight of 346.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(pyridin-3-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is sourced from PubChem (CID 137299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).