(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one

C19H19N3O2 — CID 59025365

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H19N3O2/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h5,7-10,12H,11H2,1-3H3,(H2,20,21)/t19-/m0/s1
InChIKeyIONLXVNJYIENQO-IBGZPJMESA-N
MW321.38 g/mol
LogP2.71
Rot. Bonds2

About (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one (PubChem CID 59025365) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one
PubChem CID59025365
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H19N3O2/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h5,7-10,12H,11H2,1-3H3,(H2,20,21)/t19-/m0/s1
InChIKeyIONLXVNJYIENQO-IBGZPJMESA-N
XLogP2.71
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one (CID 59025365) is (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one is CC#Cc1cccc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one?
The InChIKey is IONLXVNJYIENQO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19N3O2/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-12-15)19(2)11-17(23)22(3)18(20)21-19/h5,7-10,12H,11H2,1-3H3,(H2,20,21)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-(3-prop-1-ynylphenyl)furan-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59025365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).