5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

C18H16F2N4O2S — CID 59386952

IUPAC5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C18H16F2N4O2S/c1-18(13-8-7-12(9-21)27-13)14(15(25)24(2)17(22)23-18)10-3-5-11(6-4-10)26-16(19)20/h3-8,14,16H,1-2H3,(H2,22,23)/t14?,18-/m1/s1
InChIKeyZRVKOKMITJTXSU-XPKAQORNSA-N
MW390.42 g/mol
LogP3.01
Rot. Bonds4

About 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile

5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 59386952) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID59386952
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C18H16F2N4O2S/c1-18(13-8-7-12(9-21)27-13)14(15(25)24(2)17(22)23-18)10-3-5-11(6-4-10)26-16(19)20/h3-8,14,16H,1-2H3,(H2,22,23)/t14?,18-/m1/s1
InChIKeyZRVKOKMITJTXSU-XPKAQORNSA-N
XLogP3.01
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 59386952) is 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(C#N)s2)N=C1N.
What is the InChIKey of 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is ZRVKOKMITJTXSU-XPKAQORNSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-18(13-8-7-12(9-21)27-13)14(15(25)24(2)17(22)23-18)10-3-5-11(6-4-10)26-16(19)20/h3-8,14,16H,1-2H3,(H2,22,23)/t14?,18-/m1/s1.
What are the key properties of 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 390.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 59386952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).