3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol

C38H49Br2ClN10O4 — CID 157340242

IUPAC3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol
SMILESCN1CCC(O)CC1.CNC(=O)c1ccc(C)c(Nc2nc(Cl)ncc2Br)c1.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)ncc2Br)c1
InChIInChI=1S/C19H24BrN5O2.C13H12BrClN4O.C6H13NO/c1-12-4-5-13(18(26)21-2)10-16(12)23-17-15(20)11-22-19(24-17)27-14-6-8-25(3)9-7-14;1-7-3-4-8(12(20)16-2)5-10(7)18-11-9(14)6-17-13(15)19-11;1-7-4-2-6(8)3-5-7/h4-5,10-11,14H,6-9H2,1-3H3,(H,21,26)(H,22,23,24);3-6H,1-2H3,(H,16,20)(H,17,18,19);6,8H,2-5H2,1H3
InChIKeyBGHRYUVRGKLNPT-UHFFFAOYSA-N
MW905.14 g/mol
LogP6.50
Rot. Bonds8

About 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol

3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol (PubChem CID 157340242) has the molecular formula C38H49Br2ClN10O4 and a molecular weight of 905.14 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol.

Molecular Properties

Compound Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol
PubChem CID157340242
Molecular FormulaC38H49Br2ClN10O4
Molecular Weight905.14 g/mol
Exact Mass902.20
IUPAC Name3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol
SMILESCN1CCC(O)CC1.CNC(=O)c1ccc(C)c(Nc2nc(Cl)ncc2Br)c1.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)ncc2Br)c1
InChIInChI=1S/C19H24BrN5O2.C13H12BrClN4O.C6H13NO/c1-12-4-5-13(18(26)21-2)10-16(12)23-17-15(20)11-22-19(24-17)27-14-6-8-25(3)9-7-14;1-7-3-4-8(12(20)16-2)5-10(7)18-11-9(14)6-17-13(15)19-11;1-7-4-2-6(8)3-5-7/h4-5,10-11,14H,6-9H2,1-3H3,(H,21,26)(H,22,23,24);3-6H,1-2H3,(H,16,20)(H,17,18,19);6,8H,2-5H2,1H3
InChIKeyBGHRYUVRGKLNPT-UHFFFAOYSA-N
XLogP6.50
TPSA169.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.14
LogP ≤ 56.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol with MolForge

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Related Compounds

3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide
CID 90743396
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
2-chloro-N-methyl-4-(2-methylanilino)pyrimidine-5-carboxamide
CID 118462020
4-amino-N-methyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 63357031
5-bromo-2-chloro-N-(2,3-dimethylphenyl)pyrimidin-4-amine
CID 79075215
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-(dimethylamino)-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[ethyl(methyl)amino]-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[2-[3-(dimethylamino)propylamino]-6-[2,2-dimethylpropyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 90735134
3-[(1-ethylpiperidin-4-yl)amino]-N,4-dimethylbenzamide
CID 43726870
5-bromo-N-methyl-4-(1-methylpiperidin-4-yl)oxypyrimidin-2-amine
CID 80872210
3-[(4-aminocyclohexyl)amino]-N,4-dimethylbenzamide
CID 79730916
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
N-[4-methyl-3-[[2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]phenyl]dibenzofuran-4-carboxamide
CID 22594109
5-chloro-N-[2-methyl-5-(methylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 107246307

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol?
The IUPAC name of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol (CID 157340242) is 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol.
What is the SMILES notation for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol?
The canonical SMILES for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol is CN1CCC(O)CC1.CNC(=O)c1ccc(C)c(Nc2nc(Cl)ncc2Br)c1.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)ncc2Br)c1.
What is the InChIKey of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol?
The InChIKey is BGHRYUVRGKLNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2.C13H12BrClN4O.C6H13NO/c1-12-4-5-13(18(26)21-2)10-16(12)23-17-15(20)11-22-19(24-17)27-14-6-8-25(3)9-7-14;1-7-3-4-8(12(20)16-2)5-10(7)18-11-9(14)6-17-13(15)19-11;1-7-4-2-6(8)3-5-7/h4-5,10-11,14H,6-9H2,1-3H3,(H,21,26)(H,22,23,24);3-6H,1-2H3,(H,16,20)(H,17,18,19);6,8H,2-5H2,1H3.
What are the key properties of 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol?
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol has a molecular weight of 905.14 g/mol, XLogP of 6.50, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N,4-dimethylbenzamide;3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methylpiperidin-4-ol is sourced from PubChem (CID 157340242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).