(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one

C20H20N4O — CID 89005177

IUPAC(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
SMILESC#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c1-4-7-17-18(25)24(3)19(21)23-20(17,2)16-10-5-8-14(12-16)15-9-6-11-22-13-15/h1,5-6,8-13,17H,7H2,2-3H3,(H2,21,23)/t17-,20-/m1/s1
InChIKeyBXXLMPRKKFBDET-YLJYHZDGSA-N
MW332.41 g/mol
LogP2.39
Rot. Bonds3

About (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one (PubChem CID 89005177) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
PubChem CID89005177
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
SMILESC#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C20H20N4O/c1-4-7-17-18(25)24(3)19(21)23-20(17,2)16-10-5-8-14(12-16)15-9-6-11-22-13-15/h1,5-6,8-13,17H,7H2,2-3H3,(H2,21,23)/t17-,20-/m1/s1
InChIKeyBXXLMPRKKFBDET-YLJYHZDGSA-N
XLogP2.39
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.39
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 (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one (CID 89005177) is (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one is C#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccnc2)c1.
What is the InChIKey of (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
The InChIKey is BXXLMPRKKFBDET-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H20N4O/c1-4-7-17-18(25)24(3)19(21)23-20(17,2)16-10-5-8-14(12-16)15-9-6-11-22-13-15/h1,5-6,8-13,17H,7H2,2-3H3,(H2,21,23)/t17-,20-/m1/s1.
What are the key properties of (5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one has a molecular weight of 332.41 g/mol, XLogP of 2.39, 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-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 89005177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).