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

C19H19ClFN3OS — CID 25005689

IUPAC(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N
InChIInChI=1S/C19H19ClFN3OS/c1-19(16(10-3-4-10)17(25)24(2)18(22)23-19)15-8-12(9-26-15)11-5-6-14(21)13(20)7-11/h5-10,16H,3-4H2,1-2H3,(H2,22,23)/t16-,19-/m1/s1
InChIKeyAUWPHXRLGSTUKD-VQIMIIECSA-N
MW391.90 g/mol
LogP4.24
Rot. Bonds3

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

(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 25005689) has the molecular formula C19H19ClFN3OS and a molecular weight of 391.90 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID25005689
Molecular FormulaC19H19ClFN3OS
Molecular Weight391.90 g/mol
Exact Mass391.09
IUPAC Name(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N
InChIInChI=1S/C19H19ClFN3OS/c1-19(16(10-3-4-10)17(25)24(2)18(22)23-19)15-8-12(9-26-15)11-5-6-14(21)13(20)7-11/h5-10,16H,3-4H2,1-2H3,(H2,22,23)/t16-,19-/m1/s1
InChIKeyAUWPHXRLGSTUKD-VQIMIIECSA-N
XLogP4.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one (CID 25005689) is (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is AUWPHXRLGSTUKD-VQIMIIECSA-N. The full InChI is InChI=1S/C19H19ClFN3OS/c1-19(16(10-3-4-10)17(25)24(2)18(22)23-19)15-8-12(9-26-15)11-5-6-14(21)13(20)7-11/h5-10,16H,3-4H2,1-2H3,(H2,22,23)/t16-,19-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 391.90 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-5-cyclopropyl-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 25005689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).