(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C16H15F2N3OS — CID 11681549

IUPAC(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)cs2)N=C1N
InChIInChI=1S/C16H15F2N3OS/c1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h3-6,8H,7H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeyAZRGWEURGWKULQ-INIZCTEOSA-N
MW335.38 g/mol
LogP3.09
Rot. Bonds2

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

(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 11681549) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID11681549
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)cs2)N=C1N
InChIInChI=1S/C16H15F2N3OS/c1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h3-6,8H,7H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeyAZRGWEURGWKULQ-INIZCTEOSA-N
XLogP3.09
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 11681549) is (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cc(F)cc(F)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is AZRGWEURGWKULQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-16(7-14(22)21(2)15(19)20-16)13-5-10(8-23-13)9-3-11(17)6-12(18)4-9/h3-6,8H,7H2,1-2H3,(H2,19,20)/t16-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 335.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 11681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).