3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C24H20F2N4O2S — CID 59387074

IUPAC3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(OC(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H20F2N4O2S/c1-24(19-11-17(13-33-19)16-5-3-4-14(10-16)12-27)20(21(31)30(2)23(28)29-24)15-6-8-18(9-7-15)32-22(25)26/h3-11,13,20,22H,1-2H3,(H2,28,29)/t20-,24+/m0/s1
InChIKeyNECODWIHSMBYFP-GBXCKJPGSA-N
MW466.51 g/mol
LogP4.67
Rot. Bonds5

About 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387074) has the molecular formula C24H20F2N4O2S and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387074
Molecular FormulaC24H20F2N4O2S
Molecular Weight466.51 g/mol
Exact Mass466.13
IUPAC Name3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(OC(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H20F2N4O2S/c1-24(19-11-17(13-33-19)16-5-3-4-14(10-16)12-27)20(21(31)30(2)23(28)29-24)15-6-8-18(9-7-15)32-22(25)26/h3-11,13,20,22H,1-2H3,(H2,28,29)/t20-,24+/m0/s1
InChIKeyNECODWIHSMBYFP-GBXCKJPGSA-N
XLogP4.67
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387074) is 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc(OC(F)F)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is NECODWIHSMBYFP-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H20F2N4O2S/c1-24(19-11-17(13-33-19)16-5-3-4-14(10-16)12-27)20(21(31)30(2)23(28)29-24)15-6-8-18(9-7-15)32-22(25)26/h3-11,13,20,22H,1-2H3,(H2,28,29)/t20-,24+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 466.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).