1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone

C16H16F3N5O — CID 136554610

IUPAC1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone
SMILESNc1ncc2c(n1)CN(C(=O)CNc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)11-2-1-3-12(6-11)21-8-14(25)24-5-4-10-7-22-15(20)23-13(10)9-24/h1-3,6-7,21H,4-5,8-9H2,(H2,20,22,23)
InChIKeyKPUXHFCBTOEAHN-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.07
Rot. Bonds3

About 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone

1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 136554610) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID136554610
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone
SMILESNc1ncc2c(n1)CN(C(=O)CNc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)11-2-1-3-12(6-11)21-8-14(25)24-5-4-10-7-22-15(20)23-13(10)9-24/h1-3,6-7,21H,4-5,8-9H2,(H2,20,22,23)
InChIKeyKPUXHFCBTOEAHN-UHFFFAOYSA-N
XLogP2.07
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 4818722
4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552952
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166259721
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552955
1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 158822603
3-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54841691
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552757
1-[4-(2-ethoxyphenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552560
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
CID 56552655

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone (CID 136554610) is 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone is Nc1ncc2c(n1)CN(C(=O)CNc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is KPUXHFCBTOEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)11-2-1-3-12(6-11)21-8-14(25)24-5-4-10-7-22-15(20)23-13(10)9-24/h1-3,6-7,21H,4-5,8-9H2,(H2,20,22,23).
What are the key properties of 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 351.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 136554610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).