7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H16FN5O2S — CID 3453717

IUPAC7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C20H16FN5O2S/c1-25-17-15(19(27)26(2)20(25)28)18(29-11-12-4-3-9-22-10-12)24-16(23-17)13-5-7-14(21)8-6-13/h3-10H,11H2,1-2H3
InChIKeyVMTOGRYJUKQVGW-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.52
Rot. Bonds4

About 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 3453717) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID3453717
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C20H16FN5O2S/c1-25-17-15(19(27)26(2)20(25)28)18(29-11-12-4-3-9-22-10-12)24-16(23-17)13-5-7-14(21)8-6-13/h3-10H,11H2,1-2H3
InChIKeyVMTOGRYJUKQVGW-UHFFFAOYSA-N
XLogP2.52
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

N-[4-(trifluoromethyl)phenyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3236709
N-(4-fluorobenzyl)-2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 4163484
N-benzyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4372899
7-Cyclopropyl-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 5309986
1,3-Dimethyl-7-propan-2-yl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310031
7-(2,2-Dimethylpropyl)-1,3-dimethyl-5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-YL)ethyl]sulfanyl}-1H,2H,3H,4H-[1,3]diazino[4,5-D]pyrimidine-2,4-dione
CID 5310050
2-((2-isopropyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 5310144
1,3-dimethyl-5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5310182
7-cyclopropyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310183
2-({2-Ethyl-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5310259
5-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5310261
7-ethyl-1,3-dimethyl-5-((pyridin-2-ylmethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5310317

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 3453717) is 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3cccnc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is VMTOGRYJUKQVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-25-17-15(19(27)26(2)20(25)28)18(29-11-12-4-3-9-22-10-12)24-16(23-17)13-5-7-14(21)8-6-13/h3-10H,11H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 409.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3453717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).