tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate

C17H27N7O5S — CID 169003358

IUPACtert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate
SMILESCN1Cc2c(ncnc2N2CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)CC2)NC1=O
InChIInChI=1S/C17H27N7O5S/c1-17(2,3)29-16(26)22-30(27,28)21-11-5-7-24(8-6-11)14-12-9-23(4)15(25)20-13(12)18-10-19-14/h10-11,21H,5-9H2,1-4H3,(H,22,26)(H,18,19,20,25)
InChIKeyQEFHGUXFFYAYKU-UHFFFAOYSA-N
MW441.51 g/mol
LogP0.78
Rot. Bonds4

About tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate

tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate (PubChem CID 169003358) has the molecular formula C17H27N7O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate
PubChem CID169003358
Molecular FormulaC17H27N7O5S
Molecular Weight441.51 g/mol
Exact Mass441.18
IUPAC Nametert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate
SMILESCN1Cc2c(ncnc2N2CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)CC2)NC1=O
InChIInChI=1S/C17H27N7O5S/c1-17(2,3)29-16(26)22-30(27,28)21-11-5-7-24(8-6-11)14-12-9-23(4)15(25)20-13(12)18-10-19-14/h10-11,21H,5-9H2,1-4H3,(H,22,26)(H,18,19,20,25)
InChIKeyQEFHGUXFFYAYKU-UHFFFAOYSA-N
XLogP0.78
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-oxo-4-[4-(sulfamoylamino)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174084
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CID 159257289
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
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tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl (3R)-3-[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]carbamoyl]piperidine-1-carboxylate
CID 129416926
tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 58770008
tert-butyl N-[[3-(3-cyclopropyl-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl)phenyl]sulfamoyl]carbamate
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tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate (CID 169003358) is tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate is CN1Cc2c(ncnc2N2CCC(NS(=O)(=O)NC(=O)OC(C)(C)C)CC2)NC1=O.
What is the InChIKey of tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate?
The InChIKey is QEFHGUXFFYAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O5S/c1-17(2,3)29-16(26)22-30(27,28)21-11-5-7-24(8-6-11)14-12-9-23(4)15(25)20-13(12)18-10-19-14/h10-11,21H,5-9H2,1-4H3,(H,22,26)(H,18,19,20,25).
What are the key properties of tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate?
tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate has a molecular weight of 441.51 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)piperidin-4-yl]sulfamoyl]carbamate is sourced from PubChem (CID 169003358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).