3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine

C13H15N7O3S — CID 171345447

IUPAC3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine
SMILESCN1Cc2c(ncnc2Nc2ccc(NS(N)(=O)=O)cc2)NC1=O
InChIInChI=1S/C13H15N7O3S/c1-20-6-10-11(15-7-16-12(10)18-13(20)21)17-8-2-4-9(5-3-8)19-24(14,22)23/h2-5,7,19H,6H2,1H3,(H2,14,22,23)(H2,15,16,17,18,21)
InChIKeyKTSSMDNIOHSBIJ-UHFFFAOYSA-N
MW349.38 g/mol
LogP0.81
Rot. Bonds4

About 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine

3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine (PubChem CID 171345447) has the molecular formula C13H15N7O3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine
PubChem CID171345447
Molecular FormulaC13H15N7O3S
Molecular Weight349.38 g/mol
Exact Mass349.10
IUPAC Name3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine
SMILESCN1Cc2c(ncnc2Nc2ccc(NS(N)(=O)=O)cc2)NC1=O
InChIInChI=1S/C13H15N7O3S/c1-20-6-10-11(15-7-16-12(10)18-13(20)21)17-8-2-4-9(5-3-8)19-24(14,22)23/h2-5,7,19H,6H2,1H3,(H2,14,22,23)(H2,15,16,17,18,21)
InChIKeyKTSSMDNIOHSBIJ-UHFFFAOYSA-N
XLogP0.81
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine?
The IUPAC name of 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine (CID 171345447) is 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine.
What is the SMILES notation for 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine?
The canonical SMILES for 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine is CN1Cc2c(ncnc2Nc2ccc(NS(N)(=O)=O)cc2)NC1=O.
What is the InChIKey of 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine?
The InChIKey is KTSSMDNIOHSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3S/c1-20-6-10-11(15-7-16-12(10)18-13(20)21)17-8-2-4-9(5-3-8)19-24(14,22)23/h2-5,7,19H,6H2,1H3,(H2,14,22,23)(H2,15,16,17,18,21).
What are the key properties of 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine?
3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine has a molecular weight of 349.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-5-[4-(sulfamoylamino)anilino]-1,4-dihydropyrimido[4,5-d]pyrimidine is sourced from PubChem (CID 171345447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).