(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one

C19H17ClFN5OS — CID 59387290

IUPAC(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N
InChIInChI=1S/C19H17ClFN5OS/c1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19/h3-10,16H,1-2H3,(H2,22,24)/t16?,19-/m1/s1
InChIKeyDJLJUUARDPSCIA-LRTDYKAYSA-N
MW417.90 g/mol
LogP3.65
Rot. Bonds3

About (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one (PubChem CID 59387290) has the molecular formula C19H17ClFN5OS and a molecular weight of 417.90 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one
PubChem CID59387290
Molecular FormulaC19H17ClFN5OS
Molecular Weight417.90 g/mol
Exact Mass417.08
IUPAC Name(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N
InChIInChI=1S/C19H17ClFN5OS/c1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19/h3-10,16H,1-2H3,(H2,22,24)/t16?,19-/m1/s1
InChIKeyDJLJUUARDPSCIA-LRTDYKAYSA-N
XLogP3.65
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one (CID 59387290) is (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one is CN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one?
The InChIKey is DJLJUUARDPSCIA-LRTDYKAYSA-N. The full InChI is InChI=1S/C19H17ClFN5OS/c1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19/h3-10,16H,1-2H3,(H2,22,24)/t16?,19-/m1/s1.
What are the key properties of (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one has a molecular weight of 417.90 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).