4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C20H17F3N4 — CID 24928413

IUPAC4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cc(F)c(F)cc2F)C3)cc1
InChIInChI=1S/C20H17F3N4/c21-16-8-18(23)17(22)7-13(16)10-27-6-5-19-14(11-27)9-25-20(26-19)12-1-3-15(24)4-2-12/h1-4,7-9H,5-6,10-11,24H2
InChIKeyQZGBSUPSKGAVHM-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.70
Rot. Bonds3

About 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24928413) has the molecular formula C20H17F3N4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24928413
Molecular FormulaC20H17F3N4
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2ncc3c(n2)CCN(Cc2cc(F)c(F)cc2F)C3)cc1
InChIInChI=1S/C20H17F3N4/c21-16-8-18(23)17(22)7-13(16)10-27-6-5-19-14(11-27)9-25-20(26-19)12-1-3-15(24)4-2-12/h1-4,7-9H,5-6,10-11,24H2
InChIKeyQZGBSUPSKGAVHM-UHFFFAOYSA-N
XLogP3.70
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(5-fluoro-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24917174
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421
4-[6-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912093
4-[6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915978
4-[6-[(2,5-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928812
4-[6-[(5-chloro-1H-indol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910350
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929571
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
2-(4-chlorophenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930012
4-[6-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915957
4-[6-[(5-methyl-1,2-oxazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24916062

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24928413) is 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cc(F)c(F)cc2F)C3)cc1.
What is the InChIKey of 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is QZGBSUPSKGAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4/c21-16-8-18(23)17(22)7-13(16)10-27-6-5-19-14(11-27)9-25-20(26-19)12-1-3-15(24)4-2-12/h1-4,7-9H,5-6,10-11,24H2.
What are the key properties of 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 370.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24928413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).