4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile

C22H24F2N6O2 — CID 166690295

IUPAC4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile
SMILES[H]/N=C1/N(c2cccc(C(F)F)c2)C(C)=C(N)[C@H](c2ccc(C#N)cc2CCO)N1C(N)O
InChIInChI=1S/C22H24F2N6O2/c1-12-18(26)19(17-6-5-13(11-25)9-14(17)7-8-31)30(22(28)32)21(27)29(12)16-4-2-3-15(10-16)20(23)24/h2-6,9-10,19-20,22,27,31-32H,7-8,26,28H2,1H3/b27-21-/t19-,22?/m0/s1
InChIKeyQEYDKQLSUNCFPG-JFJGONGESA-N
MW442.47 g/mol
LogP2.25
Rot. Bonds6

About 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile

4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile (PubChem CID 166690295) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile
PubChem CID166690295
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile
SMILES[H]/N=C1/N(c2cccc(C(F)F)c2)C(C)=C(N)[C@H](c2ccc(C#N)cc2CCO)N1C(N)O
InChIInChI=1S/C22H24F2N6O2/c1-12-18(26)19(17-6-5-13(11-25)9-14(17)7-8-31)30(22(28)32)21(27)29(12)16-4-2-3-15(10-16)20(23)24/h2-6,9-10,19-20,22,27,31-32H,7-8,26,28H2,1H3/b27-21-/t19-,22?/m0/s1
InChIKeyQEYDKQLSUNCFPG-JFJGONGESA-N
XLogP2.25
TPSA146.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556321
4-[(5S)-6-amino-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(1,2-dihydroxyethyl)benzonitrile
CID 166690291
(4R)-5-amino-4-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 166690425
5-[4-cyano-2-(1,2-dihydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 118556303
2-[5-cyano-2-[6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(1,2,2-trifluoroethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 122506099
2-methylbutane;methyl 3-carbamoyl-4-[4-cyano-2-(3-sulfanylpropyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate;propane
CID 144974664
4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile
CID 163940464
methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690419
methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217380
methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162612201
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[4-(4-methylmorpholin-4-ium-4-yl)butyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144648887

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile (CID 166690295) is 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile is [H]/N=C1/N(c2cccc(C(F)F)c2)C(C)=C(N)[C@H](c2ccc(C#N)cc2CCO)N1C(N)O.
What is the InChIKey of 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile?
The InChIKey is QEYDKQLSUNCFPG-JFJGONGESA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-12-18(26)19(17-6-5-13(11-25)9-14(17)7-8-31)30(22(28)32)21(27)29(12)16-4-2-3-15(10-16)20(23)24/h2-6,9-10,19-20,22,27,31-32H,7-8,26,28H2,1H3/b27-21-/t19-,22?/m0/s1.
What are the key properties of 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile?
4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile has a molecular weight of 442.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5-amino-3-[amino(hydroxy)methyl]-1-[3-(difluoromethyl)phenyl]-2-imino-6-methyl-4H-pyrimidin-4-yl]-3-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 166690295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).