N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C21H27N5O5S — CID 170394568

IUPACN-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCOCc1ccccc1-c1cc(OCCC(C)(C)O)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C21H27N5O5S/c1-21(2,27)9-10-31-19-11-18(17-8-6-5-7-15(17)14-30-4)23-20(24-19)25-32(28,29)16-12-22-26(3)13-16/h5-8,11-13,27H,9-10,14H2,1-4H3,(H,23,24,25)
InChIKeyQBICJNWPUVIQNF-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.36
Rot. Bonds10

About N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170394568) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170394568
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCOCc1ccccc1-c1cc(OCCC(C)(C)O)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C21H27N5O5S/c1-21(2,27)9-10-31-19-11-18(17-8-6-5-7-15(17)14-30-4)23-20(24-19)25-32(28,29)16-12-22-26(3)13-16/h5-8,11-13,27H,9-10,14H2,1-4H3,(H,23,24,25)
InChIKeyQBICJNWPUVIQNF-UHFFFAOYSA-N
XLogP2.36
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(2-ethoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394575
N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566
N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394535
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355
N-[4-(2-chloro-6-methylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247143
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665
N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
N-[4-chloro-5-methoxy-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247125
N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394103

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170394568) is N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is COCc1ccccc1-c1cc(OCCC(C)(C)O)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is QBICJNWPUVIQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-21(2,27)9-10-31-19-11-18(17-8-6-5-7-15(17)14-30-4)23-20(24-19)25-32(28,29)16-12-22-26(3)13-16/h5-8,11-13,27H,9-10,14H2,1-4H3,(H,23,24,25).
What are the key properties of N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170394568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).