(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C20H25N3O2 — CID 59386840

IUPAC(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccco2)N=C1N
InChIInChI=1S/C20H25N3O2/c1-19(2,3)14-10-8-13(9-11-14)16-17(24)23(5)18(21)22-20(16,4)15-7-6-12-25-15/h6-12,16H,1-5H3,(H2,21,22)/t16-,20-/m1/s1
InChIKeyVZNCVSIOIYGEKC-OXQOHEQNSA-N
MW339.44 g/mol
LogP3.36
Rot. Bonds2

About (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59386840) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59386840
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccco2)N=C1N
InChIInChI=1S/C20H25N3O2/c1-19(2,3)14-10-8-13(9-11-14)16-17(24)23(5)18(21)22-20(16,4)15-7-6-12-25-15/h6-12,16H,1-5H3,(H2,21,22)/t16-,20-/m1/s1
InChIKeyVZNCVSIOIYGEKC-OXQOHEQNSA-N
XLogP3.36
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.36
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-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 59386840) is (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccco2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is VZNCVSIOIYGEKC-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-19(2,3)14-10-8-13(9-11-14)16-17(24)23(5)18(21)22-20(16,4)15-7-6-12-25-15/h6-12,16H,1-5H3,(H2,21,22)/t16-,20-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 339.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-(furan-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59386840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).