7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C21H26N4O3S — CID 16544439

IUPAC7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(OCCSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H26N4O3S/c1-13-7-9-14(10-8-13)28-11-12-29-17-15-16(22-19(23-17)21(2,3)4)24(5)20(27)25(6)18(15)26/h7-10H,11-12H2,1-6H3
InChIKeyMXXRRZDGEWCFQQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.80
Rot. Bonds5

About 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16544439) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16544439
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(OCCSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H26N4O3S/c1-13-7-9-14(10-8-13)28-11-12-29-17-15-16(22-19(23-17)21(2,3)4)24(5)20(27)25(6)18(15)26/h7-10H,11-12H2,1-6H3
InChIKeyMXXRRZDGEWCFQQ-UHFFFAOYSA-N
XLogP2.80
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16544439) is 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(OCCSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MXXRRZDGEWCFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13-7-9-14(10-8-13)28-11-12-29-17-15-16(22-19(23-17)21(2,3)4)24(5)20(27)25(6)18(15)26/h7-10H,11-12H2,1-6H3.
What are the key properties of 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 414.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-dimethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16544439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).