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

C25H27N3O2 — CID 137299244

IUPAC[4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2CC1
InChIInChI=1S/C25H27N3O2/c1-16(2)24-26-22-13-15-28(25(30)20-7-5-4-6-17(20)3)14-12-21(22)23(27-24)18-8-10-19(29)11-9-18/h4-11,16,29H,12-15H2,1-3H3
InChIKeyQYPLSXAEXUHTFO-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.52
Rot. Bonds3

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

[4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone (PubChem CID 137299244) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
PubChem CID137299244
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2CC1
InChIInChI=1S/C25H27N3O2/c1-16(2)24-26-22-13-15-28(25(30)20-7-5-4-6-17(20)3)14-12-21(22)23(27-24)18-8-10-19(29)11-9-18/h4-11,16,29H,12-15H2,1-3H3
InChIKeyQYPLSXAEXUHTFO-UHFFFAOYSA-N
XLogP4.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone (CID 137299244) is [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCc2nc(C(C)C)nc(-c3ccc(O)cc3)c2CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
The InChIKey is QYPLSXAEXUHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16(2)24-26-22-13-15-28(25(30)20-7-5-4-6-17(20)3)14-12-21(22)23(27-24)18-8-10-19(29)11-9-18/h4-11,16,29H,12-15H2,1-3H3.
What are the key properties of [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone?
[4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 137299244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).