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

C26H28F6N6O — CID 90126829

IUPAC2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCCCOCCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H28F6N6O/c1-2-15-39-16-12-34-24-36-21-10-14-38(23-20(26(30,31)32)4-3-11-33-23)13-9-19(21)22(37-24)35-18-7-5-17(6-8-18)25(27,28)29/h3-8,11H,2,9-10,12-16H2,1H3,(H2,34,35,36,37)
InChIKeyIRLWPUATBJSBBD-UHFFFAOYSA-N
MW554.54 g/mol
LogP6.10
Rot. Bonds9

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

2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 90126829) has the molecular formula C26H28F6N6O and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID90126829
Molecular FormulaC26H28F6N6O
Molecular Weight554.54 g/mol
Exact Mass554.22
IUPAC Name2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCCCOCCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H28F6N6O/c1-2-15-39-16-12-34-24-36-21-10-14-38(23-20(26(30,31)32)4-3-11-33-23)13-9-19(21)22(37-24)35-18-7-5-17(6-8-18)25(27,28)29/h3-8,11H,2,9-10,12-16H2,1H3,(H2,34,35,36,37)
InChIKeyIRLWPUATBJSBBD-UHFFFAOYSA-N
XLogP6.10
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(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-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 90126829) is 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CCCOCCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is IRLWPUATBJSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N6O/c1-2-15-39-16-12-34-24-36-21-10-14-38(23-20(26(30,31)32)4-3-11-33-23)13-9-19(21)22(37-24)35-18-7-5-17(6-8-18)25(27,28)29/h3-8,11H,2,9-10,12-16H2,1H3,(H2,34,35,36,37).
What are the key properties of 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 554.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 90126829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).