7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C23H26N4O2 — CID 136881657

About 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136881657) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 136881657
• Molecular Formula: C23H26N4O2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.21
• IUPAC Name: 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: CC(C)Oc1ccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3CC2)cc1
• InChI: InChI=1S/C23H26N4O2/c1-16(2)29-19-7-5-17(6-8-19)15-27-12-9-20-21(10-13-27)25-22(26-23(20)28)18-4-3-11-24-14-18/h3-8,11,14,16H,9-10,12-13,15H2,1-2H3,(H,25,26,28)
• InChIKey: NOKPMCZKEVJZNN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The IUPAC name of 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136881657) is 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

What is the SMILES notation for 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The canonical SMILES for 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)Oc1ccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3CC2)cc1.

What is the InChIKey of 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

The InChIKey is NOKPMCZKEVJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16(2)29-19-7-5-17(6-8-19)15-27-12-9-20-21(10-13-27)25-22(26-23(20)28)18-4-3-11-24-14-18/h3-8,11,14,16H,9-10,12-13,15H2,1-2H3,(H,25,26,28).

What are the key properties of 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?

7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 390.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136881657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).