[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid

C19H23N5O3S — CID 174788526

IUPAC[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
SMILESCSc1ncc2c(n1)N(c1cccc(NC(=O)O)c1C(C)(C)C)C(=O)N(C)C2
InChIInChI=1S/C19H23N5O3S/c1-19(2,3)14-12(21-17(25)26)7-6-8-13(14)24-15-11(10-23(4)18(24)27)9-20-16(22-15)28-5/h6-9,21H,10H2,1-5H3,(H,25,26)
InChIKeyGORWITZLHVRGGE-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.29
Rot. Bonds3

About [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid

[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid (PubChem CID 174788526) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
PubChem CID174788526
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
SMILESCSc1ncc2c(n1)N(c1cccc(NC(=O)O)c1C(C)(C)C)C(=O)N(C)C2
InChIInChI=1S/C19H23N5O3S/c1-19(2,3)14-12(21-17(25)26)7-6-8-13(14)24-15-11(10-23(4)18(24)27)9-20-16(22-15)28-5/h6-9,21H,10H2,1-5H3,(H,25,26)
InChIKeyGORWITZLHVRGGE-UHFFFAOYSA-N
XLogP4.29
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid 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 [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid?
The IUPAC name of [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid (CID 174788526) is [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid?
The canonical SMILES for [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid is CSc1ncc2c(n1)N(c1cccc(NC(=O)O)c1C(C)(C)C)C(=O)N(C)C2.
What is the InChIKey of [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid?
The InChIKey is GORWITZLHVRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-19(2,3)14-12(21-17(25)26)7-6-8-13(14)24-15-11(10-23(4)18(24)27)9-20-16(22-15)28-5/h6-9,21H,10H2,1-5H3,(H,25,26).
What are the key properties of [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid?
[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid has a molecular weight of 401.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid is sourced from PubChem (CID 174788526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).