6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C14H13ClN4OS — CID 118164450

IUPAC6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)N(C)CN(c1ccccc1Cl)C2=O
InChIInChI=1S/C14H13ClN4OS/c1-18-8-19(11-6-4-3-5-10(11)15)13(20)9-7-16-14(21-2)17-12(9)18/h3-7H,8H2,1-2H3
InChIKeyJEYPWZMNQANBEU-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.91
Rot. Bonds2

About 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118164450) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118164450
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)N(C)CN(c1ccccc1Cl)C2=O
InChIInChI=1S/C14H13ClN4OS/c1-18-8-19(11-6-4-3-5-10(11)15)13(20)9-7-16-14(21-2)17-12(9)18/h3-7H,8H2,1-2H3
InChIKeyJEYPWZMNQANBEU-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20899660
(2-(4-Chlorophenylamino)pyrimidin-5-yl)(3-methylpiperidin-1-yl)methanone
CID 46226043
1-(4-chlorophenyl)-5-{[2-(methylthio)-5-pyrimidinyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1343985
7-[(4-chlorobenzyl)sulfanyl]-3-phenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1952830
2-benzylsulfanyl-6-(4-chlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 1972542
5-[4-(4-Chlorophenyl)piperazine-1-carbonyl]-4-methyl-2-(methylsulfanyl)pyrimidine
CID 16021774
7-[(3-chlorobenzyl)sulfanyl]-3-phenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1832044
7-[(2-chlorobenzyl)sulfanyl]-3-phenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 2035307
[4-(4-Chlorophenyl)piperazin-1-yl]-(2-methylsulfanyl-4-propylpyrimidin-5-yl)methanone
CID 16021558
5-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-4-methyl-2-(methylsulfanyl)pyrimidine
CID 16021792
US10807994, Example S-84
CID 138521410
US10807994, Example S-82
CID 138521494

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118164450) is 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(n1)N(C)CN(c1ccccc1Cl)C2=O.
What is the InChIKey of 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is JEYPWZMNQANBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-18-8-19(11-6-4-3-5-10(11)15)13(20)9-7-16-14(21-2)17-12(9)18/h3-7H,8H2,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 320.81 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118164450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).