1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H21N5O3S — CID 7110415

IUPAC1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyOOPRHRMMKIRZMD-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.41
Rot. Bonds4

About 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110415) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110415
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyOOPRHRMMKIRZMD-UHFFFAOYSA-N
XLogP1.41
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110415) is 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is OOPRHRMMKIRZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-23-17-15(19(27)24(2)20(23)28)18(29-12-14(26)25-10-6-7-11-25)22-16(21-17)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 411.49 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).