(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C18H16F2N4OS — CID 59025372

IUPAC(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1
InChIInChI=1S/C18H16F2N4OS/c1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18/h6-9,14H,1-3H3,(H2,21,23)/t14-,18+/m0/s1
InChIKeyXOWYMAGJSFQYQK-KBXCAEBGSA-N
MW374.42 g/mol
LogP2.66
Rot. Bonds2

About (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59025372) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59025372
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1
InChIInChI=1S/C18H16F2N4OS/c1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18/h6-9,14H,1-3H3,(H2,21,23)/t14-,18+/m0/s1
InChIKeyXOWYMAGJSFQYQK-KBXCAEBGSA-N
XLogP2.66
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59025372) is (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CC#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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is XOWYMAGJSFQYQK-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18/h6-9,14H,1-3H3,(H2,21,23)/t14-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 374.42 g/mol, XLogP of 2.66, 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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59025372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).