(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one

C22H22F3N3O2 — CID 89005327

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C22H22F3N3O2/c1-21(16-4-3-5-17(12-16)30-22(23,24)25)18(19(29)28(2)20(26)27-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,26,27)/t18-,21-/m1/s1
InChIKeyFTLZVRHHTRLXNL-WIYYLYMNSA-N
MW417.43 g/mol
LogP4.25
Rot. Bonds4

About (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one (PubChem CID 89005327) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
PubChem CID89005327
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N
InChIInChI=1S/C22H22F3N3O2/c1-21(16-4-3-5-17(12-16)30-22(23,24)25)18(19(29)28(2)20(26)27-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,26,27)/t18-,21-/m1/s1
InChIKeyFTLZVRHHTRLXNL-WIYYLYMNSA-N
XLogP4.25
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one (CID 89005327) is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
The InChIKey is FTLZVRHHTRLXNL-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-21(16-4-3-5-17(12-16)30-22(23,24)25)18(19(29)28(2)20(26)27-21)15-10-8-14(9-11-15)13-6-7-13/h3-5,8-13,18H,6-7H2,1-2H3,(H2,26,27)/t18-,21-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one has a molecular weight of 417.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 89005327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).