[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone

C24H25N3O2 — CID 137299018

IUPAC[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(C(=O)c1ccccc1C)CC2
InChIInChI=1S/C24H25N3O2/c1-3-22-25-21-13-15-27(24(29)19-7-5-4-6-16(19)2)14-12-20(21)23(26-22)17-8-10-18(28)11-9-17/h4-11,28H,3,12-15H2,1-2H3
InChIKeyISOBLHLVXVYQSY-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.96
Rot. Bonds3

About [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone

[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone (PubChem CID 137299018) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
PubChem CID137299018
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(C(=O)c1ccccc1C)CC2
InChIInChI=1S/C24H25N3O2/c1-3-22-25-21-13-15-27(24(29)19-7-5-4-6-16(19)2)14-12-20(21)23(26-22)17-8-10-18(28)11-9-17/h4-11,28H,3,12-15H2,1-2H3
InChIKeyISOBLHLVXVYQSY-UHFFFAOYSA-N
XLogP3.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The IUPAC name of [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone (CID 137299018) is [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone is CCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(C(=O)c1ccccc1C)CC2.
What is the InChIKey of [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The InChIKey is ISOBLHLVXVYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-3-22-25-21-13-15-27(24(29)19-7-5-4-6-16(19)2)14-12-20(21)23(26-22)17-8-10-18(28)11-9-17/h4-11,28H,3,12-15H2,1-2H3.
What are the key properties of [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
[2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone has a molecular weight of 387.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(4-hydroxyphenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 137299018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).