7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H24ClN5O — CID 136665856

About 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665856) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• PubChem CID: 136665856
• Molecular Formula: C22H24ClN5O
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.17
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
• SMILES: CN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C22H24ClN5O/c1-27(14-17-3-2-10-24-13-17)22-25-20-9-12-28(11-8-19(20)21(29)26-22)15-16-4-6-18(23)7-5-16/h2-7,10,13H,8-9,11-12,14-15H2,1H3,(H,25,26,29)
• InChIKey: ITJFEUVOEOFJED-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 65.12 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	409.92
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665856) is 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN(Cc1cccnc1)c1nc2c(c(=O)[nH]1)CCN(Cc1ccc(Cl)cc1)CC2.

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

The InChIKey is ITJFEUVOEOFJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-27(14-17-3-2-10-24-13-17)22-25-20-9-12-28(11-8-19(20)21(29)26-22)15-16-4-6-18(23)7-5-16/h2-7,10,13H,8-9,11-12,14-15H2,1H3,(H,25,26,29).

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

7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 409.92 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-2-[methyl(pyridin-3-ylmethyl)amino]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).