4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine

C16H17ClF3N5 — CID 87632418

IUPAC4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
SMILESCN(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C16H17ClF3N5/c1-24(2)15-22-12-6-9-25(8-5-10(12)13(17)23-15)14-11(16(18,19)20)4-3-7-21-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWCWSYWWNTGGLHL-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.21
Rot. Bonds2

About 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine

4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine (PubChem CID 87632418) has the molecular formula C16H17ClF3N5 and a molecular weight of 371.79 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
PubChem CID87632418
Molecular FormulaC16H17ClF3N5
Molecular Weight371.79 g/mol
Exact Mass371.11
IUPAC Name4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
SMILESCN(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C16H17ClF3N5/c1-24(2)15-22-12-6-9-25(8-5-10(12)13(17)23-15)14-11(16(18,19)20)4-3-7-21-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWCWSYWWNTGGLHL-UHFFFAOYSA-N
XLogP3.21
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine (CID 87632418) is 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine is CN(C)c1nc(Cl)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
The InChIKey is WCWSYWWNTGGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5/c1-24(2)15-22-12-6-9-25(8-5-10(12)13(17)23-15)14-11(16(18,19)20)4-3-7-21-14/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine?
4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine has a molecular weight of 371.79 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 87632418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).