N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide

C20H22F3N5O2 — CID 66646865

IUPACN-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide
SMILESCC[C@@]1(c2cccc(NC(=O)N3CC=CC=C3C(F)(F)F)c2)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C20H22F3N5O2/c1-3-19(12-16(29)27(2)17(24)26-19)13-7-6-8-14(11-13)25-18(30)28-10-5-4-9-15(28)20(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H2,24,26)(H,25,30)/t19-/m0/s1
InChIKeyQNPNKTZEJOIXRX-IBGZPJMESA-N
MW421.42 g/mol
LogP3.32
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide

N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide (PubChem CID 66646865) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide
PubChem CID66646865
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide
SMILESCC[C@@]1(c2cccc(NC(=O)N3CC=CC=C3C(F)(F)F)c2)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C20H22F3N5O2/c1-3-19(12-16(29)27(2)17(24)26-19)13-7-6-8-14(11-13)25-18(30)28-10-5-4-9-15(28)20(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H2,24,26)(H,25,30)/t19-/m0/s1
InChIKeyQNPNKTZEJOIXRX-IBGZPJMESA-N
XLogP3.32
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]-3-Phenylurea
CID 57844259
(2z,6s)-2-Imino-6-Methyl-3-{3-[(4r)-2-Oxo-4-Phenylpyrrolidin-1-Yl]benzyl}-6-(Propan-2-Yl)tetrahydropyrimidin-4(1h)-One
CID 71738915
N-(3-(2-amino-4-cyclohexyl-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)phenyl)butyramide
CID 46225238
(6S)-2-amino-3-[[3-fluoro-5-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818372
(3R)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-3-[3-(diaminomethylideneamino)phenyl]-N-methylpropanamide
CID 53324205
(6S)-2-amino-6-methyl-3-[[3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 118728410
(1E)-1-(1-methyl-4-oxo-1,3-diazinan-2-ylidene)-3-(3-methylphenyl)urea
CID 136254203
2-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-cyclopentanecarbonitrile
CID 56649992
3-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-benzonitrile
CID 57516125
5-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-2-methyl-benzonitrile
CID 57516127
(S)-3-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-4-fluorobenzonitrile
CID 66727454
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)benzonitrile
CID 66727497

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide (CID 66646865) is N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide is CC[C@@]1(c2cccc(NC(=O)N3CC=CC=C3C(F)(F)F)c2)CC(=O)N(C)C(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide?
The InChIKey is QNPNKTZEJOIXRX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-3-19(12-16(29)27(2)17(24)26-19)13-7-6-8-14(11-13)25-18(30)28-10-5-4-9-15(28)20(21,22)23/h4-9,11H,3,10,12H2,1-2H3,(H2,24,26)(H,25,30)/t19-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide?
N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-6-(trifluoromethyl)-2H-pyridine-1-carboxamide is sourced from PubChem (CID 66646865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).