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

C24H23FN4OS — CID 59387247

IUPAC(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N
InChIInChI=1S/C24H23FN4OS/c1-24(20-11-17(13-31-20)19-10-9-18(25)12-27-19)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14/h5-14,21H,3-4H2,1-2H3,(H2,26,28)/t21-,24+/m0/s1
InChIKeyYBQOKMDSBZIFKF-XUZZJYLKSA-N
MW434.54 g/mol
LogP4.61
Rot. Bonds4

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

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387247) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387247
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC Name(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N
InChIInChI=1S/C24H23FN4OS/c1-24(20-11-17(13-31-20)19-10-9-18(25)12-27-19)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14/h5-14,21H,3-4H2,1-2H3,(H2,26,28)/t21-,24+/m0/s1
InChIKeyYBQOKMDSBZIFKF-XUZZJYLKSA-N
XLogP4.61
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387247) is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is YBQOKMDSBZIFKF-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-24(20-11-17(13-31-20)19-10-9-18(25)12-27-19)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14/h5-14,21H,3-4H2,1-2H3,(H2,26,28)/t21-,24+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 434.54 g/mol, XLogP of 4.61, 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-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).