2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine

C24H27F6N7O — CID 87680835

IUPAC2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)C1N=C(Nc2ccc(C(F)(F)F)nc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C24H27F6N7O/c1-36(12-13-38-2)22-34-18-8-11-37(21-17(23(25,26)27)4-3-9-31-21)10-7-16(18)20(35-22)33-15-5-6-19(32-14-15)24(28,29)30/h3-6,9,14,22,34H,7-8,10-13H2,1-2H3,(H,33,35)
InChIKeyOLRHPRHIFOIHNJ-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.34
Rot. Bonds6

About 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 87680835) has the molecular formula C24H27F6N7O and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID87680835
Molecular FormulaC24H27F6N7O
Molecular Weight543.52 g/mol
Exact Mass543.22
IUPAC Name2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)C1N=C(Nc2ccc(C(F)(F)F)nc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C24H27F6N7O/c1-36(12-13-38-2)22-34-18-8-11-37(21-17(23(25,26)27)4-3-9-31-21)10-7-16(18)20(35-22)33-15-5-6-19(32-14-15)24(28,29)30/h3-6,9,14,22,34H,7-8,10-13H2,1-2H3,(H,33,35)
InChIKeyOLRHPRHIFOIHNJ-UHFFFAOYSA-N
XLogP4.34
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[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-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[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-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine (CID 87680835) is 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[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-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[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-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine is COCCN(C)C1N=C(Nc2ccc(C(F)(F)F)nc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1.
What is the InChIKey of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is OLRHPRHIFOIHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N7O/c1-36(12-13-38-2)22-34-18-8-11-37(21-17(23(25,26)27)4-3-9-31-21)10-7-16(18)20(35-22)33-15-5-6-19(32-14-15)24(28,29)30/h3-6,9,14,22,34H,7-8,10-13H2,1-2H3,(H,33,35).
What are the key properties of 2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 543.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 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-[6-(trifluoromethyl)-3-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 87680835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).