(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one

C26H24ClFN4O — CID 89005293

IUPAC(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3F)c2)N=C1N
InChIInChI=1S/C26H24ClFN4O/c1-26(18-12-13-30-21(14-18)19-4-3-5-20(27)23(19)28)22(24(33)32(2)25(29)31-26)17-10-8-16(9-11-17)15-6-7-15/h3-5,8-15,22H,6-7H2,1-2H3,(H2,29,31)/t22-,26-/m1/s1
InChIKeySQAVDXNJPWUXMH-ATIYNZHBSA-N
MW462.96 g/mol
LogP5.20
Rot. Bonds4

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

(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89005293) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89005293
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3F)c2)N=C1N
InChIInChI=1S/C26H24ClFN4O/c1-26(18-12-13-30-21(14-18)19-4-3-5-20(27)23(19)28)22(24(33)32(2)25(29)31-26)17-10-8-16(9-11-17)15-6-7-15/h3-5,8-15,22H,6-7H2,1-2H3,(H2,29,31)/t22-,26-/m1/s1
InChIKeySQAVDXNJPWUXMH-ATIYNZHBSA-N
XLogP5.20
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 89005293) is (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3F)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SQAVDXNJPWUXMH-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c1-26(18-12-13-30-21(14-18)19-4-3-5-20(27)23(19)28)22(24(33)32(2)25(29)31-26)17-10-8-16(9-11-17)15-6-7-15/h3-5,8-15,22H,6-7H2,1-2H3,(H2,29,31)/t22-,26-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 462.96 g/mol, XLogP of 5.20, 4 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-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89005293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).