3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C19H26N4O4S — CID 39964317

IUPAC3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(S[C@@H]3C[C@@H](C)OC3=O)nc(CC(C)C)nc21
InChIInChI=1S/C19H26N4O4S/c1-6-7-23-15-14(17(24)22(5)19(23)26)16(21-13(20-15)8-10(2)3)28-12-9-11(4)27-18(12)25/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyLNWMLYWWHBTTRM-VXGBXAGGSA-N
MW406.51 g/mol
LogP1.89
Rot. Bonds6

About 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 39964317) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID39964317
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(S[C@@H]3C[C@@H](C)OC3=O)nc(CC(C)C)nc21
InChIInChI=1S/C19H26N4O4S/c1-6-7-23-15-14(17(24)22(5)19(23)26)16(21-13(20-15)8-10(2)3)28-12-9-11(4)27-18(12)25/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyLNWMLYWWHBTTRM-VXGBXAGGSA-N
XLogP1.89
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]-3-methyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 30833342
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-methyl-7-(2-methylpropyl)-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40834205
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
(2S)-2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpropanenitrile
CID 7972007
(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 7199443
2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
CID 7971999
2-(7-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24593486
5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 47499886
5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-7-hexyl-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24575123
5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561652
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561650
8-(dicyclopropylmethyl)-1,7-dimethyl-3-propylpurine-2,6-dione
CID 11723303

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 39964317) is 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(S[C@@H]3C[C@@H](C)OC3=O)nc(CC(C)C)nc21.
What is the InChIKey of 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is LNWMLYWWHBTTRM-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-6-7-23-15-14(17(24)22(5)19(23)26)16(21-13(20-15)8-10(2)3)28-12-9-11(4)27-18(12)25/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 406.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-7-(2-methylpropyl)-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 39964317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).