7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C18H19N5O2S — CID 135994312

IUPAC7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc3nc(N4CCOCC4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C18H19N5O2S/c1-11-3-5-13(6-4-11)23-12(2)19-15-14(17(23)26)16(24)21-18(20-15)22-7-9-25-10-8-22/h3-6H,7-10H2,1-2H3,(H,20,21,24)
InChIKeyCRIFYVIKUOXZIP-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.29
Rot. Bonds2

About 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135994312) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135994312
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc3nc(N4CCOCC4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C18H19N5O2S/c1-11-3-5-13(6-4-11)23-12(2)19-15-14(17(23)26)16(24)21-18(20-15)22-7-9-25-10-8-22/h3-6H,7-10H2,1-2H3,(H,20,21,24)
InChIKeyCRIFYVIKUOXZIP-UHFFFAOYSA-N
XLogP2.29
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994221
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994134
6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875347
6-(4-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875349
7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875361
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
9-methyl-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135646723
6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135631876
2-morpholin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 12620074
5-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135645683
5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659195
2,6-dimorpholin-4-yl-1H-1,3,5-triazine-4-thione
CID 977254

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135994312) is 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1ccc(-n2c(C)nc3nc(N4CCOCC4)[nH]c(=O)c3c2=S)cc1.
What is the InChIKey of 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is CRIFYVIKUOXZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-11-3-5-13(6-4-11)23-12(2)19-15-14(17(23)26)16(24)21-18(20-15)22-7-9-25-10-8-22/h3-6H,7-10H2,1-2H3,(H,20,21,24).
What are the key properties of 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 369.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(4-methylphenyl)-2-morpholin-4-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).