(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one

C22H26FN3O3S — CID 89247727

IUPAC(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)F)cc2)[C@@](C)(c2cccc(S(C)(=O)=O)c2)N=C1N
InChIInChI=1S/C22H26FN3O3S/c1-21(2,23)15-11-9-14(10-12-15)18-19(27)26(4)20(24)25-22(18,3)16-7-6-8-17(13-16)30(5,28)29/h6-13,18H,1-5H3,(H2,24,25)/t18-,22+/m0/s1
InChIKeyUOOOCPXUSMKOMP-PGRDOPGGSA-N
MW431.53 g/mol
LogP3.08
Rot. Bonds4

About (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one (PubChem CID 89247727) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
PubChem CID89247727
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)F)cc2)[C@@](C)(c2cccc(S(C)(=O)=O)c2)N=C1N
InChIInChI=1S/C22H26FN3O3S/c1-21(2,23)15-11-9-14(10-12-15)18-19(27)26(4)20(24)25-22(18,3)16-7-6-8-17(13-16)30(5,28)29/h6-13,18H,1-5H3,(H2,24,25)/t18-,22+/m0/s1
InChIKeyUOOOCPXUSMKOMP-PGRDOPGGSA-N
XLogP3.08
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one (CID 89247727) is (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(C)(C)F)cc2)[C@@](C)(c2cccc(S(C)(=O)=O)c2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one?
The InChIKey is UOOOCPXUSMKOMP-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-21(2,23)15-11-9-14(10-12-15)18-19(27)26(4)20(24)25-22(18,3)16-7-6-8-17(13-16)30(5,28)29/h6-13,18H,1-5H3,(H2,24,25)/t18-,22+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one has a molecular weight of 431.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 89247727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).