7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H25N5O4S — CID 7475815

IUPAC7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H25N5O4S/c1-11-5-7-23(8-6-11)13(24)10-28-16-14-15(19-12(20-16)9-27-4)21(2)18(26)22(3)17(14)25/h11H,5-10H2,1-4H3
InChIKeyKVLSZRFIGFZBBM-UHFFFAOYSA-N
MW407.50 g/mol
LogP0.52
Rot. Bonds5

About 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7475815) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7475815
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H25N5O4S/c1-11-5-7-23(8-6-11)13(24)10-28-16-14-15(19-12(20-16)9-27-4)21(2)18(26)22(3)17(14)25/h11H,5-10H2,1-4H3
InChIKeyKVLSZRFIGFZBBM-UHFFFAOYSA-N
XLogP0.52
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158959
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40858611
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16800720
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544519
ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 16800716
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7475815) is 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is COCc1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KVLSZRFIGFZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-11-5-7-23(8-6-11)13(24)10-28-16-14-15(19-12(20-16)9-27-4)21(2)18(26)22(3)17(14)25/h11H,5-10H2,1-4H3.
What are the key properties of 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.50 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).