3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile

C24H22F2N4OS — CID 70130912

IUPAC3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile
SMILESCN1CC(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H22F2N4OS/c1-24(21-11-10-20(32-21)17-5-3-4-15(12-17)13-27)19(14-30(2)23(28)29-24)16-6-8-18(9-7-16)31-22(25)26/h3-12,19,22H,14H2,1-2H3,(H2,28,29)/t19?,24-/m0/s1
InChIKeySXFDQQCOGDNGDG-WIIYFNMSSA-N
MW452.53 g/mol
LogP5.15
Rot. Bonds5

About 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile

3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile (PubChem CID 70130912) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile
PubChem CID70130912
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile
SMILESCN1CC(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H22F2N4OS/c1-24(21-11-10-20(32-21)17-5-3-4-15(12-17)13-27)19(14-30(2)23(28)29-24)16-6-8-18(9-7-16)31-22(25)26/h3-12,19,22H,14H2,1-2H3,(H2,28,29)/t19?,24-/m0/s1
InChIKeySXFDQQCOGDNGDG-WIIYFNMSSA-N
XLogP5.15
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile (CID 70130912) is 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile is CN1CC(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.
What is the InChIKey of 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile?
The InChIKey is SXFDQQCOGDNGDG-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-24(21-11-10-20(32-21)17-5-3-4-15(12-17)13-27)19(14-30(2)23(28)29-24)16-6-8-18(9-7-16)31-22(25)26/h3-12,19,22H,14H2,1-2H3,(H2,28,29)/t19?,24-/m0/s1.
What are the key properties of 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile?
3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile has a molecular weight of 452.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 70130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).