3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride

C12H20ClN7O3S — CID 169003459

IUPAC3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C12H19N7O3S.ClH/c1-18-6-9-10(16-12(18)20)14-7-15-11(9)19-4-2-8(3-5-19)17-23(13,21)22;/h7-8,17H,2-6H2,1H3,(H2,13,21,22)(H,14,15,16,20);1H
InChIKeyBIJDXKKTECXBRW-UHFFFAOYSA-N
MW377.86 g/mol
LogP-0.36
Rot. Bonds3

About 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride

3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (PubChem CID 169003459) has the molecular formula C12H20ClN7O3S and a molecular weight of 377.86 g/mol. Its IUPAC name is 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
PubChem CID169003459
Molecular FormulaC12H20ClN7O3S
Molecular Weight377.86 g/mol
Exact Mass377.10
IUPAC Name3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C12H19N7O3S.ClH/c1-18-6-9-10(16-12(18)20)14-7-15-11(9)19-4-2-8(3-5-19)17-23(13,21)22;/h7-8,17H,2-6H2,1H3,(H2,13,21,22)(H,14,15,16,20);1H
InChIKeyBIJDXKKTECXBRW-UHFFFAOYSA-N
XLogP-0.36
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The IUPAC name of 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (CID 169003459) is 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.
What is the SMILES notation for 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The canonical SMILES for 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is CN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl.
What is the InChIKey of 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The InChIKey is BIJDXKKTECXBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O3S.ClH/c1-18-6-9-10(16-12(18)20)14-7-15-11(9)19-4-2-8(3-5-19)17-23(13,21)22;/h7-8,17H,2-6H2,1H3,(H2,13,21,22)(H,14,15,16,20);1H.
What are the key properties of 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride has a molecular weight of 377.86 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-5-[4-(sulfamoylamino)piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is sourced from PubChem (CID 169003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).