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

C16H16F2N4OS — CID 69091085

IUPAC(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one
SMILESCc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3(F)F)c2)c1
InChIInChI=1S/C16H16F2N4OS/c1-9-4-10(7-20-6-9)11-5-12(24-8-11)15(2)16(17,18)13(23)22(3)14(19)21-15/h4-8H,1-3H3,(H2,19,21)/t15-/m1/s1
InChIKeyUTNJYEOYADKMCA-OAHLLOKOSA-N
MW350.39 g/mol
LogP2.76
Rot. Bonds2

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

(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one (PubChem CID 69091085) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one
PubChem CID69091085
Molecular FormulaC16H16F2N4OS
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one
SMILESCc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3(F)F)c2)c1
InChIInChI=1S/C16H16F2N4OS/c1-9-4-10(7-20-6-9)11-5-12(24-8-11)15(2)16(17,18)13(23)22(3)14(19)21-15/h4-8H,1-3H3,(H2,19,21)/t15-/m1/s1
InChIKeyUTNJYEOYADKMCA-OAHLLOKOSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one (CID 69091085) is (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one is Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3(F)F)c2)c1.
What is the InChIKey of (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one?
The InChIKey is UTNJYEOYADKMCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c1-9-4-10(7-20-6-9)11-5-12(24-8-11)15(2)16(17,18)13(23)22(3)14(19)21-15/h4-8H,1-3H3,(H2,19,21)/t15-/m1/s1.
What are the key properties of (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one?
(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one has a molecular weight of 350.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one is sourced from PubChem (CID 69091085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).