3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione

C16H18N2O2 — CID 11708812

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C16H18N2O2/c1-4-6-17-7-5-15(19)18(16(17)20)11-14-9-12(2)8-13(3)10-14/h4-5,7-10H,1,6,11H2,2-3H3
InChIKeyCXMGCABMSAMESM-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.86
Rot. Bonds4

About 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione

3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 11708812) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID11708812
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C16H18N2O2/c1-4-6-17-7-5-15(19)18(16(17)20)11-14-9-12(2)8-13(3)10-14/h4-5,7-10H,1,6,11H2,2-3H3
InChIKeyCXMGCABMSAMESM-UHFFFAOYSA-N
XLogP1.86
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mavacamten
CID 117761397
3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
CID 937941
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
1-Benzyluracil
CID 237962
1,3-Dibenzylpyrimidine-2,4-dione
CID 698951
Aryl bispyrimidine
CID 2815029
1-Benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 5276659
6-Amino-1-benzyluracil
CID 250746
1H-Pyrrole-2,5-dione, 1,1'-(1,3-phenylenebis(methylene))bis(3-methyl-
CID 11587850
1-Benzyl-4-hexylpyridin-2-one
CID 121493777
5-acetyl-1-benzyl-2,4(1H,3H)-pyrimidinedione
CID 3334243

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 11708812) is 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is CXMGCABMSAMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-6-17-7-5-15(19)18(16(17)20)11-14-9-12(2)8-13(3)10-14/h4-5,7-10H,1,6,11H2,2-3H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione?
3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 270.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 11708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).