7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H27N5O3S — CID 4826577

IUPAC7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCc3c(C)noc3C)nc(C(C)(C)C)nc21
InChIInChI=1S/C20H27N5O3S/c1-8-9-25-15-14(17(26)24(7)19(25)27)16(22-18(21-15)20(4,5)6)29-10-13-11(2)23-28-12(13)3/h8-10H2,1-7H3
InChIKeyMDJDMDXLFWSVGF-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.09
Rot. Bonds5

About 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4826577) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4826577
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCc3c(C)noc3C)nc(C(C)(C)C)nc21
InChIInChI=1S/C20H27N5O3S/c1-8-9-25-15-14(17(26)24(7)19(25)27)16(22-18(21-15)20(4,5)6)29-10-13-11(2)23-28-12(13)3/h8-10H2,1-7H3
InChIKeyMDJDMDXLFWSVGF-UHFFFAOYSA-N
XLogP3.09
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[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 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 4826577) is 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(SCc3c(C)noc3C)nc(C(C)(C)C)nc21.
What is the InChIKey of 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MDJDMDXLFWSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-8-9-25-15-14(17(26)24(7)19(25)27)16(22-18(21-15)20(4,5)6)29-10-13-11(2)23-28-12(13)3/h8-10H2,1-7H3.
What are the key properties of 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 417.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).