2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C10H12F3N3 — CID 66969843

IUPAC2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C10H12F3N3/c1-2-8-15-7-5-14-4-3-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyJQLBQRXWUHGWBB-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.70
Rot. Bonds1

About 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 66969843) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID66969843
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCNC2
InChIInChI=1S/C10H12F3N3/c1-2-8-15-7-5-14-4-3-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyJQLBQRXWUHGWBB-UHFFFAOYSA-N
XLogP1.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 89752420
4-N-butyl-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 137381340
4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 137381348
4-N-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 145979503
4-N-butyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 145986451
4-N-butyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117561553
2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
CID 54592578
N-(2,7-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 92430508
2-ethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
CID 54592647
2-chloro-4-(trifluoromethyl)-5H,6H,7H,8H-pyrido(4,3-d)pyrimidine hydrochloride
CID 165658443
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56750366
4-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 56754187

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 66969843) is 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCc1nc2c(c(C(F)(F)F)n1)CCNC2.
What is the InChIKey of 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is JQLBQRXWUHGWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-2-8-15-7-5-14-4-3-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3.
What are the key properties of 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 231.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 66969843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).