6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C21H21F3N4 — CID 71193037

IUPAC6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESNc1nc(C2=C(C(F)(F)F)CCC=C2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21F3N4/c22-21(23,24)17-9-5-4-8-15(17)20-26-18-10-11-28(13-16(18)19(25)27-20)12-14-6-2-1-3-7-14/h1-4,6-8H,5,9-13H2,(H2,25,26,27)
InChIKeyBMAJWVHVAPOWFX-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.28
Rot. Bonds3

About 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 71193037) has the molecular formula C21H21F3N4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID71193037
Molecular FormulaC21H21F3N4
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESNc1nc(C2=C(C(F)(F)F)CCC=C2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H21F3N4/c22-21(23,24)17-9-5-4-8-15(17)20-26-18-10-11-28(13-16(18)19(25)27-20)12-14-6-2-1-3-7-14/h1-4,6-8H,5,9-13H2,(H2,25,26,27)
InChIKeyBMAJWVHVAPOWFX-UHFFFAOYSA-N
XLogP4.28
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 625687
7-benzyl-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 71304006
6-benzyl-2-(3,5-difluorophenyl)-4-methyl-7,8-dihydro-5H-1,6-naphthyridine
CID 122460623
2-amino-6-benzyl-4-(3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 19256869
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
5-benzyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 83850276
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
7-benzyl-2-N,2-N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 20825762
N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide
CID 142127293
4-(aminomethyl)-7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 83870664
6-benzyl-2-chloro-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870418
6-benzyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 10139778

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 71193037) is 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is Nc1nc(C2=C(C(F)(F)F)CCC=C2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is BMAJWVHVAPOWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4/c22-21(23,24)17-9-5-4-8-15(17)20-26-18-10-11-28(13-16(18)19(25)27-20)12-14-6-2-1-3-7-14/h1-4,6-8H,5,9-13H2,(H2,25,26,27).
What are the key properties of 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 386.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 71193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).