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

C13H22ClN7O3S — CID 169003371

IUPAC3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(CNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C13H21N7O3S.ClH/c1-19-7-10-11(18-13(19)21)15-8-16-12(10)20-4-2-9(3-5-20)6-17-24(14,22)23;/h8-9,17H,2-7H2,1H3,(H2,14,22,23)(H,15,16,18,21);1H
InChIKeyXMNKODRXOIESSH-UHFFFAOYSA-N
MW391.89 g/mol
LogP-0.11
Rot. Bonds4

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

3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (PubChem CID 169003371) has the molecular formula C13H22ClN7O3S and a molecular weight of 391.89 g/mol. Its IUPAC name is 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
PubChem CID169003371
Molecular FormulaC13H22ClN7O3S
Molecular Weight391.89 g/mol
Exact Mass391.12
IUPAC Name3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(CNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C13H21N7O3S.ClH/c1-19-7-10-11(18-13(19)21)15-8-16-12(10)20-4-2-9(3-5-20)6-17-24(14,22)23;/h8-9,17H,2-7H2,1H3,(H2,14,22,23)(H,15,16,18,21);1H
InChIKeyXMNKODRXOIESSH-UHFFFAOYSA-N
XLogP-0.11
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 5-0.11
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)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The IUPAC name of 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (CID 169003371) is 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.
What is the SMILES notation for 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The canonical SMILES for 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is CN1Cc2c(ncnc2N2CCC(CNS(N)(=O)=O)CC2)NC1=O.Cl.
What is the InChIKey of 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The InChIKey is XMNKODRXOIESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O3S.ClH/c1-19-7-10-11(18-13(19)21)15-8-16-12(10)20-4-2-9(3-5-20)6-17-24(14,22)23;/h8-9,17H,2-7H2,1H3,(H2,14,22,23)(H,15,16,18,21);1H.
What are the key properties of 3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
3-methyl-2-oxo-5-[4-[(sulfamoylamino)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride has a molecular weight of 391.89 g/mol, XLogP of -0.11, 4 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)methyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is sourced from PubChem (CID 169003371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).