methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate

C16H26N6O4S — CID 146045344

IUPACmethyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C16H26N6O4S/c1-26-15(23)13-12-14(17)19-16(18-13)20-6-5-9-22(11-10-20)27(24,25)21-7-3-2-4-8-21/h12H,2-11H2,1H3,(H2,17,18,19)
InChIKeyCENZXAAWRPPVLX-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.09
Rot. Bonds4

About methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate

methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate (PubChem CID 146045344) has the molecular formula C16H26N6O4S and a molecular weight of 398.49 g/mol. Its IUPAC name is methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
PubChem CID146045344
Molecular FormulaC16H26N6O4S
Molecular Weight398.49 g/mol
Exact Mass398.17
IUPAC Namemethyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1
InChIInChI=1S/C16H26N6O4S/c1-26-15(23)13-12-14(17)19-16(18-13)20-6-5-9-22(11-10-20)27(24,25)21-7-3-2-4-8-21/h12H,2-11H2,1H3,(H2,17,18,19)
InChIKeyCENZXAAWRPPVLX-UHFFFAOYSA-N
XLogP0.09
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 87349798
methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 146041224
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
methyl 6-amino-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 154565616
1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
CID 163318592
methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate
CID 146043791
methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494609
4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 134696150
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
2-piperidin-1-ylpyrimidine-4,6-dicarboxylic acid
CID 66490570
methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride
CID 154920751
methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate
CID 114406519

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate (CID 146045344) is methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(N)nc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1.
What is the InChIKey of methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate?
The InChIKey is CENZXAAWRPPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4S/c1-26-15(23)13-12-14(17)19-16(18-13)20-6-5-9-22(11-10-20)27(24,25)21-7-3-2-4-8-21/h12H,2-11H2,1H3,(H2,17,18,19).
What are the key properties of methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate?
methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 146045344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).