3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione

C18H18N4O2 — CID 139891765

IUPAC3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(Cc2cc(C)cnc2C)c(=O)c2cccnc21
InChIInChI=1S/C18H18N4O2/c1-4-8-21-16-15(6-5-7-19-16)17(23)22(18(21)24)11-14-9-12(2)10-20-13(14)3/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeyVSFBZADDMPQXAT-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.80
Rot. Bonds4

About 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione

3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 139891765) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID139891765
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=CCn1c(=O)n(Cc2cc(C)cnc2C)c(=O)c2cccnc21
InChIInChI=1S/C18H18N4O2/c1-4-8-21-16-15(6-5-7-19-16)17(23)22(18(21)24)11-14-9-12(2)10-20-13(14)3/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeyVSFBZADDMPQXAT-UHFFFAOYSA-N
XLogP1.80
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione (CID 139891765) is 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione is C=CCn1c(=O)n(Cc2cc(C)cnc2C)c(=O)c2cccnc21.
What is the InChIKey of 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VSFBZADDMPQXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-4-8-21-16-15(6-5-7-19-16)17(23)22(18(21)24)11-14-9-12(2)10-20-13(14)3/h4-7,9-10H,1,8,11H2,2-3H3.
What are the key properties of 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione?
3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 322.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-3-pyridinyl)methyl]-1-prop-2-enylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 139891765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).