4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

C26H25N3O — CID 137299160

IUPAC4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccc3ccccc13)CCC2
InChIInChI=1S/C26H25N3O/c1-18-27-25-10-5-15-29(16-21-8-4-7-19-6-2-3-9-23(19)21)17-24(25)26(28-18)20-11-13-22(30)14-12-20/h2-4,6-9,11-14,30H,5,10,15-17H2,1H3
InChIKeyGFCGGYYVCQLGQH-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.26
Rot. Bonds3

About 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol

4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (PubChem CID 137299160) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
PubChem CID137299160
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol
SMILESCc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccc3ccccc13)CCC2
InChIInChI=1S/C26H25N3O/c1-18-27-25-10-5-15-29(16-21-8-4-7-19-6-2-3-9-23(19)21)17-24(25)26(28-18)20-11-13-22(30)14-12-20/h2-4,6-9,11-14,30H,5,10,15-17H2,1H3
InChIKeyGFCGGYYVCQLGQH-UHFFFAOYSA-N
XLogP5.26
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-ethyl-6-(naphthalen-1-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299248
4-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)phenol
CID 137299237
4-[2-methyl-6-(thiophen-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299099
(2-chlorophenyl)-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299150
2-[[2-(4-hydroxyphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]phenol
CID 136631599
4-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)phenol
CID 155901005
[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 137299110
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
4-[2-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299117
1-methyl-N,5-bis(naphthalen-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118933303
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The IUPAC name of 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol (CID 137299160) is 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is Cc1nc2c(c(-c3ccc(O)cc3)n1)CN(Cc1cccc3ccccc13)CCC2.
What is the InChIKey of 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
The InChIKey is GFCGGYYVCQLGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-18-27-25-10-5-15-29(16-21-8-4-7-19-6-2-3-9-23(19)21)17-24(25)26(28-18)20-11-13-22(30)14-12-20/h2-4,6-9,11-14,30H,5,10,15-17H2,1H3.
What are the key properties of 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol?
4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol has a molecular weight of 395.51 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(naphthalen-1-ylmethyl)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-4-yl]phenol is sourced from PubChem (CID 137299160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).