(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one

C23H27N5OS — CID 89248280

IUPAC(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)C2=CC(c3cncnc3)CS2)cc1
InChIInChI=1S/C23H27N5OS/c1-14(2)15-5-7-16(8-6-15)20-21(29)28(4)22(24)27-23(20,3)19-9-17(12-30-19)18-10-25-13-26-11-18/h5-11,13-14,17,20H,12H2,1-4H3,(H2,24,27)/t17?,20-,23+/m0/s1
InChIKeyQOCKJLDLWWGBKT-FKJIFBSGSA-N
MW421.57 g/mol
LogP3.64
Rot. Bonds4

About (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one

(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one (PubChem CID 89248280) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one
PubChem CID89248280
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one
SMILESCC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)C2=CC(c3cncnc3)CS2)cc1
InChIInChI=1S/C23H27N5OS/c1-14(2)15-5-7-16(8-6-15)20-21(29)28(4)22(24)27-23(20,3)19-9-17(12-30-19)18-10-25-13-26-11-18/h5-11,13-14,17,20H,12H2,1-4H3,(H2,24,27)/t17?,20-,23+/m0/s1
InChIKeyQOCKJLDLWWGBKT-FKJIFBSGSA-N
XLogP3.64
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one (CID 89248280) is (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one is CC(C)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)C2=CC(c3cncnc3)CS2)cc1.
What is the InChIKey of (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one?
The InChIKey is QOCKJLDLWWGBKT-FKJIFBSGSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14(2)15-5-7-16(8-6-15)20-21(29)28(4)22(24)27-23(20,3)19-9-17(12-30-19)18-10-25-13-26-11-18/h5-11,13-14,17,20H,12H2,1-4H3,(H2,24,27)/t17?,20-,23+/m0/s1.
What are the key properties of (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one?
(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one has a molecular weight of 421.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 89248280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).