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

C18H17FN4OS — CID 24867045

IUPAC(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1
InChIInChI=1S/C18H17FN4OS/c1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h6-10,15H,1-3H3,(H2,20,22)/t15-,18+/m0/s1
InChIKeyDRZXJYLDJKFUHW-MAUKXSAKSA-N
MW356.43 g/mol
LogP2.52
Rot. Bonds2

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

(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 24867045) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID24867045
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1
InChIInChI=1S/C18H17FN4OS/c1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h6-10,15H,1-3H3,(H2,20,22)/t15-,18+/m0/s1
InChIKeyDRZXJYLDJKFUHW-MAUKXSAKSA-N
XLogP2.52
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.52
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-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 24867045) is (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)c2)c1.
What is the InChIKey of (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is DRZXJYLDJKFUHW-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h6-10,15H,1-3H3,(H2,20,22)/t15-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-fluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 356.43 g/mol, XLogP of 2.52, 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-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 24867045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).