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

C18H15N5O3S — CID 7086492

IUPAC7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C18H15N5O3S/c1-22-15-13(17(24)23(2)18(22)25)16(27-10-11-5-3-7-19-9-11)21-14(20-15)12-6-4-8-26-12/h3-9H,10H2,1-2H3
InChIKeyFDIMNLIMDYFJHR-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.97
Rot. Bonds4

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

7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7086492) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7086492
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccnc3)nc(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C18H15N5O3S/c1-22-15-13(17(24)23(2)18(22)25)16(27-10-11-5-3-7-19-9-11)21-14(20-15)12-6-4-8-26-12/h3-9H,10H2,1-2H3
InChIKeyFDIMNLIMDYFJHR-UHFFFAOYSA-N
XLogP1.97
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7086492) is 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3cccnc3)nc(-c3ccco3)nc2n(C)c1=O.
What is the InChIKey of 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is FDIMNLIMDYFJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-22-15-13(17(24)23(2)18(22)25)16(27-10-11-5-3-7-19-9-11)21-14(20-15)12-6-4-8-26-12/h3-9H,10H2,1-2H3.
What are the key properties of 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 381.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7086492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).