4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C17H18ClF3N4 — CID 86718472

IUPAC4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C17H18ClF3N4/c1-10(2)15-23-13-6-9-25(8-5-11(13)14(18)24-15)16-12(17(19,20)21)4-3-7-22-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyNTMMLBIIWTVUST-UHFFFAOYSA-N
MW370.81 g/mol
LogP4.27
Rot. Bonds2

About 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 86718472) has the molecular formula C17H18ClF3N4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID86718472
Molecular FormulaC17H18ClF3N4
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Name4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C17H18ClF3N4/c1-10(2)15-23-13-6-9-25(8-5-11(13)14(18)24-15)16-12(17(19,20)21)4-3-7-22-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyNTMMLBIIWTVUST-UHFFFAOYSA-N
XLogP4.27
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 86718472) is 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is NTMMLBIIWTVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4/c1-10(2)15-23-13-6-9-25(8-5-11(13)14(18)24-15)16-12(17(19,20)21)4-3-7-22-16/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 370.81 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 86718472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).