3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C19H27N5O4S — CID 42928781

IUPAC3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCOC(C)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C19H27N5O4S/c1-11(2)8-24-16-15(18(26)22(5)19(24)27)17(21-13(4)20-16)29-10-14(25)23-6-7-28-12(3)9-23/h11-12H,6-10H2,1-5H3
InChIKeyAAQUSHOVJDNACU-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.79
Rot. Bonds5

About 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 42928781) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID42928781
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)N2CCOC(C)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C19H27N5O4S/c1-11(2)8-24-16-15(18(26)22(5)19(24)27)17(21-13(4)20-16)29-10-14(25)23-6-7-28-12(3)9-23/h11-12H,6-10H2,1-5H3
InChIKeyAAQUSHOVJDNACU-UHFFFAOYSA-N
XLogP0.79
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16520595
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
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
3,7-dimethyl-1-(2-methylpropyl)-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520636
7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24575700
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16520530
(2S)-N-(cyclohexylmethyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 40818137

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 42928781) is 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCC(=O)N2CCOC(C)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is AAQUSHOVJDNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-11(2)8-24-16-15(18(26)22(5)19(24)27)17(21-13(4)20-16)29-10-14(25)23-6-7-28-12(3)9-23/h11-12H,6-10H2,1-5H3.
What are the key properties of 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 421.52 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 42928781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).