5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid

C22H26Br2N8O6 — CID 159941340

IUPAC5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(O)c1ncc(Br)c(C(=O)O)n1.CNC(=O)c1c(NC(=O)c2nc(C(C)(C)O)ncc2Br)cnn1C
InChIInChI=1S/C14H17BrN6O3.C8H9BrN2O3/c1-14(2,24)13-17-5-7(15)9(20-13)11(22)19-8-6-18-21(4)10(8)12(23)16-3;1-8(2,14)7-10-3-4(9)5(11-7)6(12)13/h5-6,24H,1-4H3,(H,16,23)(H,19,22);3,14H,1-2H3,(H,12,13)
InChIKeyOAXNVCXMDHKBKF-UHFFFAOYSA-N
MW658.31 g/mol
LogP1.98
Rot. Bonds6

About 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid

5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid (PubChem CID 159941340) has the molecular formula C22H26Br2N8O6 and a molecular weight of 658.31 g/mol. Its IUPAC name is 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid
PubChem CID159941340
Molecular FormulaC22H26Br2N8O6
Molecular Weight658.31 g/mol
Exact Mass656.03
IUPAC Name5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(O)c1ncc(Br)c(C(=O)O)n1.CNC(=O)c1c(NC(=O)c2nc(C(C)(C)O)ncc2Br)cnn1C
InChIInChI=1S/C14H17BrN6O3.C8H9BrN2O3/c1-14(2,24)13-17-5-7(15)9(20-13)11(22)19-8-6-18-21(4)10(8)12(23)16-3;1-8(2,14)7-10-3-4(9)5(11-7)6(12)13/h5-6,24H,1-4H3,(H,16,23)(H,19,22);3,14H,1-2H3,(H,12,13)
InChIKeyOAXNVCXMDHKBKF-UHFFFAOYSA-N
XLogP1.98
TPSA205.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.31
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406043
4-bromo-N-(5-carbamoyl-1-methylpyrazol-4-yl)-1-methylpyrazole-3-carboxamide
CID 4767722
1-methyl-4-(methylcarbamothioylamino)pyrazole-5-carboxylic acid
CID 19343582
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 54761816
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
3-bromo-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462308
4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19475210
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
N-(1,5-dimethylpyrazol-4-yl)-4-[(1,5-dimethylpyrazol-4-yl)sulfonylamino]-1-methylpyrazole-5-carboxamide
CID 17022672
4-[[cyclopropylidene-[3-(pyrimidin-5-ylamino)-6-pyrrolidin-1-ylpyrazin-2-yl]methyl]amino]-N,1-dimethylpyrazole-5-carboxamide
CID 70650578

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid (CID 159941340) is 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid is CC(C)(O)c1ncc(Br)c(C(=O)O)n1.CNC(=O)c1c(NC(=O)c2nc(C(C)(C)O)ncc2Br)cnn1C.
What is the InChIKey of 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid?
The InChIKey is OAXNVCXMDHKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6O3.C8H9BrN2O3/c1-14(2,24)13-17-5-7(15)9(20-13)11(22)19-8-6-18-21(4)10(8)12(23)16-3;1-8(2,14)7-10-3-4(9)5(11-7)6(12)13/h5-6,24H,1-4H3,(H,16,23)(H,19,22);3,14H,1-2H3,(H,12,13).
What are the key properties of 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid?
5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid has a molecular weight of 658.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-hydroxypropan-2-yl)-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]pyrimidine-4-carboxamide;5-bromo-2-(2-hydroxypropan-2-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 159941340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).