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

C16H16F2N4OS — CID 67585802

IUPAC(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1
InChIInChI=1S/C16H16F2N4OS/c1-8-4-9(7-20-6-8)10-5-11(24-13(10)18)16(2)12(17)14(23)22(3)15(19)21-16/h4-7,12H,1-3H3,(H2,19,21)/t12-,16+/m0/s1
InChIKeyXBACWKSAHCKEQQ-BLLLJJGKSA-N
MW350.39 g/mol
LogP2.60
Rot. Bonds2

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

(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 67585802) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID67585802
Molecular FormulaC16H16F2N4OS
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1
InChIInChI=1S/C16H16F2N4OS/c1-8-4-9(7-20-6-8)10-5-11(24-13(10)18)16(2)12(17)14(23)22(3)15(19)21-16/h4-7,12H,1-3H3,(H2,19,21)/t12-,16+/m0/s1
InChIKeyXBACWKSAHCKEQQ-BLLLJJGKSA-N
XLogP2.60
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.60
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-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 67585802) is (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1.
What is the InChIKey of (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is XBACWKSAHCKEQQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c1-8-4-9(7-20-6-8)10-5-11(24-13(10)18)16(2)12(17)14(23)22(3)15(19)21-16/h4-7,12H,1-3H3,(H2,19,21)/t12-,16+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 350.39 g/mol, XLogP of 2.60, 2 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-fluoro-6-[5-fluoro-4-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 67585802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).