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

C15H26ClN7O3S — CID 169003483

IUPAC3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(CCNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C15H25N7O3S.ClH/c1-15(3-6-19-26(16,24)25)4-7-22(8-5-15)13-11-9-21(2)14(23)20-12(11)17-10-18-13;/h10,19H,3-9H2,1-2H3,(H2,16,24,25)(H,17,18,20,23);1H
InChIKeyMYXRUJCVXRYTPL-UHFFFAOYSA-N
MW419.94 g/mol
LogP0.67
Rot. Bonds5

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

3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (PubChem CID 169003483) has the molecular formula C15H26ClN7O3S and a molecular weight of 419.94 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
PubChem CID169003483
Molecular FormulaC15H26ClN7O3S
Molecular Weight419.94 g/mol
Exact Mass419.15
IUPAC Name3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(CCNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C15H25N7O3S.ClH/c1-15(3-6-19-26(16,24)25)4-7-22(8-5-15)13-11-9-21(2)14(23)20-12(11)17-10-18-13;/h10,19H,3-9H2,1-2H3,(H2,16,24,25)(H,17,18,20,23);1H
InChIKeyMYXRUJCVXRYTPL-UHFFFAOYSA-N
XLogP0.67
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 50.67
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-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The IUPAC name of 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (CID 169003483) is 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]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-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The canonical SMILES for 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is CN1Cc2c(ncnc2N2CCC(C)(CCNS(N)(=O)=O)CC2)NC1=O.Cl.
What is the InChIKey of 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The InChIKey is MYXRUJCVXRYTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O3S.ClH/c1-15(3-6-19-26(16,24)25)4-7-22(8-5-15)13-11-9-21(2)14(23)20-12(11)17-10-18-13;/h10,19H,3-9H2,1-2H3,(H2,16,24,25)(H,17,18,20,23);1H.
What are the key properties of 3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
3-methyl-5-[4-methyl-4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride has a molecular weight of 419.94 g/mol, XLogP of 0.67, 5 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-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is sourced from PubChem (CID 169003483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).