2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine

C24H26F6N6O — CID 151462370

IUPAC2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCC1(N)N=C(Nc2ccc(C(F)(F)F)cc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C24H26F6N6O/c1-37-14-10-22(31)34-19-9-13-36(21-18(24(28,29)30)3-2-11-32-21)12-8-17(19)20(35-22)33-16-6-4-15(5-7-16)23(25,26)27/h2-7,11,34H,8-10,12-14,31H2,1H3,(H,33,35)
InChIKeyPISRIIZQRCCCDZ-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.74
Rot. Bonds5

About 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine

2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 151462370) has the molecular formula C24H26F6N6O and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID151462370
Molecular FormulaC24H26F6N6O
Molecular Weight528.50 g/mol
Exact Mass528.21
IUPAC Name2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCC1(N)N=C(Nc2ccc(C(F)(F)F)cc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C24H26F6N6O/c1-37-14-10-22(31)34-19-9-13-36(21-18(24(28,29)30)3-2-11-32-21)12-8-17(19)20(35-22)33-16-6-4-15(5-7-16)23(25,26)27/h2-7,11,34H,8-10,12-14,31H2,1H3,(H,33,35)
InChIKeyPISRIIZQRCCCDZ-UHFFFAOYSA-N
XLogP4.74
TPSA87.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine (CID 151462370) is 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine is COCCC1(N)N=C(Nc2ccc(C(F)(F)F)cc2)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1.
What is the InChIKey of 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is PISRIIZQRCCCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N6O/c1-37-14-10-22(31)34-19-9-13-36(21-18(24(28,29)30)3-2-11-32-21)12-8-17(19)20(35-22)33-16-6-4-15(5-7-16)23(25,26)27/h2-7,11,34H,8-10,12-14,31H2,1H3,(H,33,35).
What are the key properties of 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine?
2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 528.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 151462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).