2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C24H25F6N7O — CID 58972804

IUPAC2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H25F6N7O/c1-36(12-13-38-2)22-33-18-8-11-37(21-17(24(28,29)30)4-3-9-31-21)10-7-16(18)20(35-22)34-19-6-5-15(14-32-19)23(25,26)27/h3-6,9,14H,7-8,10-13H2,1-2H3,(H,32,33,34,35)
InChIKeyIPXIHJVYANUFAO-UHFFFAOYSA-N
MW541.50 g/mol
LogP4.74
Rot. Bonds7

About 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972804) has the molecular formula C24H25F6N7O and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972804
Molecular FormulaC24H25F6N7O
Molecular Weight541.50 g/mol
Exact Mass541.20
IUPAC Name2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H25F6N7O/c1-36(12-13-38-2)22-33-18-8-11-37(21-17(24(28,29)30)4-3-9-31-21)10-7-16(18)20(35-22)34-19-6-5-15(14-32-19)23(25,26)27/h3-6,9,14H,7-8,10-13H2,1-2H3,(H,32,33,34,35)
InChIKeyIPXIHJVYANUFAO-UHFFFAOYSA-N
XLogP4.74
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972804) is 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is COCCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is IPXIHJVYANUFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N7O/c1-36(12-13-38-2)22-33-18-8-11-37(21-17(24(28,29)30)4-3-9-31-21)10-7-16(18)20(35-22)34-19-6-5-15(14-32-19)23(25,26)27/h3-6,9,14H,7-8,10-13H2,1-2H3,(H,32,33,34,35).
What are the key properties of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 541.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).