benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine

C46H66N10O4 — CID 159062460

IUPACbenzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine
SMILESCN(C(=O)OCc1ccccc1)C1CCNCC1.CNC1CCN(c2cc(C)nc(C)n2)CC1.Cc1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C20H26N4O2.C14H20N2O2.C12H20N4/c1-15-13-19(22-16(2)21-15)24-11-9-18(10-12-24)23(3)20(25)26-14-17-7-5-4-6-8-17;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-9-8-12(15-10(2)14-9)16-6-4-11(13-3)5-7-16/h4-8,13,18H,9-12,14H2,1-3H3;2-6,13,15H,7-11H2,1H3;8,11,13H,4-7H2,1-3H3
InChIKeyJYQGRFWELUTGMU-UHFFFAOYSA-N
MW823.10 g/mol
LogP6.62
Rot. Bonds9

About benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine

benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine (PubChem CID 159062460) has the molecular formula C46H66N10O4 and a molecular weight of 823.10 g/mol. Its IUPAC name is benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine.

Molecular Properties

Compound Namebenzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine
PubChem CID159062460
Molecular FormulaC46H66N10O4
Molecular Weight823.10 g/mol
Exact Mass822.53
IUPAC Namebenzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine
SMILESCN(C(=O)OCc1ccccc1)C1CCNCC1.CNC1CCN(c2cc(C)nc(C)n2)CC1.Cc1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C20H26N4O2.C14H20N2O2.C12H20N4/c1-15-13-19(22-16(2)21-15)24-11-9-18(10-12-24)23(3)20(25)26-14-17-7-5-4-6-8-17;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-9-8-12(15-10(2)14-9)16-6-4-11(13-3)5-7-16/h4-8,13,18H,9-12,14H2,1-3H3;2-6,13,15H,7-11H2,1H3;8,11,13H,4-7H2,1-3H3
InChIKeyJYQGRFWELUTGMU-UHFFFAOYSA-N
XLogP6.62
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine with MolForge

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Related Compounds

Benzyl 4-{2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperazin-1-yl)pyrimido[5,4-d][1,3]diazin-4-yl}piperazine-1-carboxylate
CID 16757073
2,4-Diamino-7,8-dihydro-5H-1,3,6,9-tetraaza-anthracene-6-carboxylic acid benzyl ester
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benzyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172446987
Benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-YL]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxylate
CID 46050267
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050608
1-[1-(2,6-Dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea
CID 126792845
benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
CID 67246403
Benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 67246837
Benzyl 4-[[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70660474
benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
CID 70669166
Benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 142165459
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 157088174

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine?
The IUPAC name of benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine (CID 159062460) is benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine.
What is the SMILES notation for benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine?
The canonical SMILES for benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine is CN(C(=O)OCc1ccccc1)C1CCNCC1.CNC1CCN(c2cc(C)nc(C)n2)CC1.Cc1cc(N2CCC(N(C)C(=O)OCc3ccccc3)CC2)nc(C)n1.
What is the InChIKey of benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine?
The InChIKey is JYQGRFWELUTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C14H20N2O2.C12H20N4/c1-15-13-19(22-16(2)21-15)24-11-9-18(10-12-24)23(3)20(25)26-14-17-7-5-4-6-8-17;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;1-9-8-12(15-10(2)14-9)16-6-4-11(13-3)5-7-16/h4-8,13,18H,9-12,14H2,1-3H3;2-6,13,15H,7-11H2,1H3;8,11,13H,4-7H2,1-3H3.
What are the key properties of benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine?
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine has a molecular weight of 823.10 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine is sourced from PubChem (CID 159062460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).