3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C16H18N4O3S — CID 86713578

IUPAC3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)cc(N2Cc3cnc(SC)nc3N(C)C2=O)c1
InChIInChI=1S/C16H18N4O3S/c1-19-14-10(8-17-15(18-14)24-4)9-20(16(19)21)11-5-12(22-2)7-13(6-11)23-3/h5-8H,9H2,1-4H3
InChIKeyVZQUTWMDVAUGAZ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.79
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 86713578) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID86713578
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)cc(N2Cc3cnc(SC)nc3N(C)C2=O)c1
InChIInChI=1S/C16H18N4O3S/c1-19-14-10(8-17-15(18-14)24-4)9-20(16(19)21)11-5-12(22-2)7-13(6-11)23-3/h5-8H,9H2,1-4H3
InChIKeyVZQUTWMDVAUGAZ-UHFFFAOYSA-N
XLogP2.79
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 86713578) is 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)cc(N2Cc3cnc(SC)nc3N(C)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VZQUTWMDVAUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-19-14-10(8-17-15(18-14)24-4)9-20(16(19)21)11-5-12(22-2)7-13(6-11)23-3/h5-8H,9H2,1-4H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 346.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 86713578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).