7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C24H22N4O3S — CID 18561728

IUPAC7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nc(SC/C=C/c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C24H22N4O3S/c1-27-21-19(23(29)28(2)24(27)30)22(32-15-9-12-16-10-5-4-6-11-16)26-20(25-21)17-13-7-8-14-18(17)31-3/h4-14H,15H2,1-3H3/b12-9+
InChIKeyJXNRXIJTYYVMHS-FMIVXFBMSA-N
MW446.53 g/mol
LogP3.51
Rot. Bonds6

About 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18561728) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18561728
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nc(SC/C=C/c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C24H22N4O3S/c1-27-21-19(23(29)28(2)24(27)30)22(32-15-9-12-16-10-5-4-6-11-16)26-20(25-21)17-13-7-8-14-18(17)31-3/h4-14H,15H2,1-3H3/b12-9+
InChIKeyJXNRXIJTYYVMHS-FMIVXFBMSA-N
XLogP3.51
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561737
5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199596
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
CID 7475877
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16832487
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199538
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864622
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 18561728) is 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccccc1-c1nc(SC/C=C/c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is JXNRXIJTYYVMHS-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-27-21-19(23(29)28(2)24(27)30)22(32-15-9-12-16-10-5-4-6-11-16)26-20(25-21)17-13-7-8-14-18(17)31-3/h4-14H,15H2,1-3H3/b12-9+.
What are the key properties of 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 446.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18561728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).