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

C13H22ClN7O3S — CID 169003446

IUPAC3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C13H21N7O3S.ClH/c1-13(18-24(14,22)23)3-5-20(6-4-13)11-9-7-19(2)12(21)17-10(9)15-8-16-11;/h8,18H,3-7H2,1-2H3,(H2,14,22,23)(H,15,16,17,21);1H
InChIKeyMYZBQQRAEPMQJV-UHFFFAOYSA-N
MW391.89 g/mol
LogP0.03
Rot. Bonds3

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

3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (PubChem CID 169003446) has the molecular formula C13H22ClN7O3S and a molecular weight of 391.89 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
PubChem CID169003446
Molecular FormulaC13H22ClN7O3S
Molecular Weight391.89 g/mol
Exact Mass391.12
IUPAC Name3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C13H21N7O3S.ClH/c1-13(18-24(14,22)23)3-5-20(6-4-13)11-9-7-19(2)12(21)17-10(9)15-8-16-11;/h8,18H,3-7H2,1-2H3,(H2,14,22,23)(H,15,16,17,21);1H
InChIKeyMYZBQQRAEPMQJV-UHFFFAOYSA-N
XLogP0.03
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The IUPAC name of 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (CID 169003446) is 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.
What is the SMILES notation for 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The canonical SMILES for 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is CN1Cc2c(ncnc2N2CCC(C)(NS(N)(=O)=O)CC2)NC1=O.Cl.
What is the InChIKey of 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The InChIKey is MYZBQQRAEPMQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O3S.ClH/c1-13(18-24(14,22)23)3-5-20(6-4-13)11-9-7-19(2)12(21)17-10(9)15-8-16-11;/h8,18H,3-7H2,1-2H3,(H2,14,22,23)(H,15,16,17,21);1H.
What are the key properties of 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride has a molecular weight of 391.89 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-methyl-4-(sulfamoylamino)piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is sourced from PubChem (CID 169003446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).