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

C14H24ClN7O3S — CID 169003349

IUPAC3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(CNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C14H23N7O3S.ClH/c1-14(8-18-25(15,23)24)3-5-21(6-4-14)12-10-7-20(2)13(22)19-11(10)16-9-17-12;/h9,18H,3-8H2,1-2H3,(H2,15,23,24)(H,16,17,19,22);1H
InChIKeyZWBZFGOJMYQWCP-UHFFFAOYSA-N
MW405.91 g/mol
LogP0.28
Rot. Bonds4

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

3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (PubChem CID 169003349) has the molecular formula C14H24ClN7O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
PubChem CID169003349
Molecular FormulaC14H24ClN7O3S
Molecular Weight405.91 g/mol
Exact Mass405.13
IUPAC Name3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
SMILESCN1Cc2c(ncnc2N2CCC(C)(CNS(N)(=O)=O)CC2)NC1=O.Cl
InChIInChI=1S/C14H23N7O3S.ClH/c1-14(8-18-25(15,23)24)3-5-21(6-4-14)12-10-7-20(2)13(22)19-11(10)16-9-17-12;/h9,18H,3-8H2,1-2H3,(H2,15,23,24)(H,16,17,19,22);1H
InChIKeyZWBZFGOJMYQWCP-UHFFFAOYSA-N
XLogP0.28
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 50.28
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)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The IUPAC name of 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride (CID 169003349) is 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]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)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The canonical SMILES for 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is CN1Cc2c(ncnc2N2CCC(C)(CNS(N)(=O)=O)CC2)NC1=O.Cl.
What is the InChIKey of 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
The InChIKey is ZWBZFGOJMYQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O3S.ClH/c1-14(8-18-25(15,23)24)3-5-21(6-4-14)12-10-7-20(2)13(22)19-11(10)16-9-17-12;/h9,18H,3-8H2,1-2H3,(H2,15,23,24)(H,16,17,19,22);1H.
What are the key properties of 3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride?
3-methyl-5-[4-methyl-4-[(sulfamoylamino)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride has a molecular weight of 405.91 g/mol, XLogP of 0.28, 4 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)methyl]piperidin-1-yl]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride is sourced from PubChem (CID 169003349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).