(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C25H23F2N3OS — CID 89005334

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cc3F)cs2)N=C1N
InChIInChI=1S/C25H23F2N3OS/c1-25(21-11-17(13-32-21)19-10-9-18(26)12-20(19)27)22(23(31)30(2)24(28)29-25)16-7-5-15(6-8-16)14-3-4-14/h5-14,22H,3-4H2,1-2H3,(H2,28,29)/t22-,25-/m1/s1
InChIKeyKWRHATJGJKTJQV-RCZVLFRGSA-N
MW451.54 g/mol
LogP5.36
Rot. Bonds4

About (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89005334) has the molecular formula C25H23F2N3OS and a molecular weight of 451.54 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89005334
Molecular FormulaC25H23F2N3OS
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cc3F)cs2)N=C1N
InChIInChI=1S/C25H23F2N3OS/c1-25(21-11-17(13-32-21)19-10-9-18(26)12-20(19)27)22(23(31)30(2)24(28)29-25)16-7-5-15(6-8-16)14-3-4-14/h5-14,22H,3-4H2,1-2H3,(H2,28,29)/t22-,25-/m1/s1
InChIKeyKWRHATJGJKTJQV-RCZVLFRGSA-N
XLogP5.36
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.36
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)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89005334) is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cc3F)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KWRHATJGJKTJQV-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H23F2N3OS/c1-25(21-11-17(13-32-21)19-10-9-18(26)12-20(19)27)22(23(31)30(2)24(28)29-25)16-7-5-15(6-8-16)14-3-4-14/h5-14,22H,3-4H2,1-2H3,(H2,28,29)/t22-,25-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 451.54 g/mol, XLogP of 5.36, 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)-6-[4-(2,4-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).