3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H17N5O2 — CID 53011110

IUPAC3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)c3cnc(-c4cccnc4)nc3n(C)c2=O)cc1
InChIInChI=1S/C21H17N5O2/c1-3-14-6-8-15(9-7-14)13-26-20(27)17-12-23-18(16-5-4-10-22-11-16)24-19(17)25(2)21(26)28/h3-12H,1,13H2,2H3
InChIKeyKZQKZLFLCAJHNZ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.24
Rot. Bonds4

About 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53011110) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53011110
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)c3cnc(-c4cccnc4)nc3n(C)c2=O)cc1
InChIInChI=1S/C21H17N5O2/c1-3-14-6-8-15(9-7-14)13-26-20(27)17-12-23-18(16-5-4-10-22-11-16)24-19(17)25(2)21(26)28/h3-12H,1,13H2,2H3
InChIKeyKZQKZLFLCAJHNZ-UHFFFAOYSA-N
XLogP2.24
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011113
1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011136
3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116507
7-(4-chlorophenyl)-1-ethyl-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011130
1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116518
2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53116305
9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
3-[3-(dimethylamino)propyl]-1-methyl-7-pyridin-4-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011121
N-[(4-ethylphenyl)methyl]-2-(1-methyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116477
3-[(4-methoxyphenyl)methyl]-1-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one
CID 155551609
6-ethyl-5-methoxy-1-methyl-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16801597
N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
CID 174765679

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53011110) is 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione is C=Cc1ccc(Cn2c(=O)c3cnc(-c4cccnc4)nc3n(C)c2=O)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KZQKZLFLCAJHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-3-14-6-8-15(9-7-14)13-26-20(27)17-12-23-18(16-5-4-10-22-11-16)24-19(17)25(2)21(26)28/h3-12H,1,13H2,2H3.
What are the key properties of 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 371.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53011110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).