4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one

C20H20F6N6O — CID 137031095

IUPAC4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one
SMILESCN1CCC(NC2N=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(cc[nH]c3=O)N2)C1
InChIInChI=1S/C20H20F6N6O/c1-32-5-3-12(9-32)29-18-30-14-2-4-27-17(33)15(14)16(31-18)28-13-7-10(19(21,22)23)6-11(8-13)20(24,25)26/h2,4,6-8,12,18,29-30H,3,5,9H2,1H3,(H,27,33)(H,28,31)
InChIKeyICYBMHUQHVEASC-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.27
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one

4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 137031095) has the molecular formula C20H20F6N6O and a molecular weight of 474.41 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID137031095
Molecular FormulaC20H20F6N6O
Molecular Weight474.41 g/mol
Exact Mass474.16
IUPAC Name4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one
SMILESCN1CCC(NC2N=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(cc[nH]c3=O)N2)C1
InChIInChI=1S/C20H20F6N6O/c1-32-5-3-12(9-32)29-18-30-14-2-4-27-17(33)15(14)16(31-18)28-13-7-10(19(21,22)23)6-11(8-13)20(24,25)26/h2,4,6-8,12,18,29-30H,3,5,9H2,1H3,(H,27,33)(H,28,31)
InChIKeyICYBMHUQHVEASC-UHFFFAOYSA-N
XLogP3.27
TPSA84.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-Bis(trifluoromethyl)phenyl]-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-pentylurea
CID 44522022
11-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 4096422
4-[10-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958526
4-[10-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958527
4-[12-methyl-10-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-(trifluoromethyl)pyridin-2-one
CID 175681999
1-(2,9-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-3-(m-tolyl)urea
CID 44010040
1-(2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-3-(3,5-dimethylphenyl)urea
CID 44010059
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]propanediamide
CID 478249
2-oxo-N-[3-(trifluoromethyl)phenyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 4304815
2-[[3,5-Bis(trifluoromethyl)anilino]methyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 16295110
N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878671
N-(3,5-bis(trifluoromethyl)phenyl)-8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878701

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one (CID 137031095) is 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one is CN1CCC(NC2N=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(cc[nH]c3=O)N2)C1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is ICYBMHUQHVEASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N6O/c1-32-5-3-12(9-32)29-18-30-14-2-4-27-17(33)15(14)16(31-18)28-13-7-10(19(21,22)23)6-11(8-13)20(24,25)26/h2,4,6-8,12,18,29-30H,3,5,9H2,1H3,(H,27,33)(H,28,31).
What are the key properties of 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one?
4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 474.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 137031095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).