2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H23F6N5O — CID 90126832

About 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 90126832) has the molecular formula C24H23F6N5O and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 90126832
• Molecular Formula: C24H23F6N5O
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: COCc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(Cc1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C24H23F6N5O/c1-36-14-21-33-19-9-12-35(13-20-18(24(28,29)30)3-2-10-31-20)11-8-17(19)22(34-21)32-16-6-4-15(5-7-16)23(25,26)27/h2-7,10H,8-9,11-14H2,1H3,(H,32,33,34)
• InChIKey: BHEYIAOYSYZENR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The IUPAC name of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 90126832) is 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

What is the SMILES notation for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The canonical SMILES for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is COCc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(Cc1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is BHEYIAOYSYZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O/c1-36-14-21-33-19-9-12-35(13-20-18(24(28,29)30)3-2-10-31-20)11-8-17(19)22(34-21)32-16-6-4-15(5-7-16)23(25,26)27/h2-7,10H,8-9,11-14H2,1H3,(H,32,33,34).

What are the key properties of 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 511.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 90126832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).