4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide

C19H25N5O4S — CID 137253254

IUPAC4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
SMILESCc1cc(N2CCN(C(=O)CCCS(N)(=O)=O)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H25N5O4S/c1-14-13-17(22-19(21-14)15-5-2-3-6-16(15)25)23-8-10-24(11-9-23)18(26)7-4-12-29(20,27)28/h2-3,5-6,13,25H,4,7-12H2,1H3,(H2,20,27,28)
InChIKeyUUOTWDCTRVBWIV-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.87
Rot. Bonds6

About 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide

4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide (PubChem CID 137253254) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
PubChem CID137253254
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
SMILESCc1cc(N2CCN(C(=O)CCCS(N)(=O)=O)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H25N5O4S/c1-14-13-17(22-19(21-14)15-5-2-3-6-16(15)25)23-8-10-24(11-9-23)18(26)7-4-12-29(20,27)28/h2-3,5-6,13,25H,4,7-12H2,1H3,(H2,20,27,28)
InChIKeyUUOTWDCTRVBWIV-UHFFFAOYSA-N
XLogP0.87
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137205370
5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157018603
9-hydroxy-3-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 137288365
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 56699978
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 108736956
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
CID 134700436
2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
4-(methylamino)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837026

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide?
The IUPAC name of 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide (CID 137253254) is 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide.
What is the SMILES notation for 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide?
The canonical SMILES for 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide is Cc1cc(N2CCN(C(=O)CCCS(N)(=O)=O)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide?
The InChIKey is UUOTWDCTRVBWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-14-13-17(22-19(21-14)15-5-2-3-6-16(15)25)23-8-10-24(11-9-23)18(26)7-4-12-29(20,27)28/h2-3,5-6,13,25H,4,7-12H2,1H3,(H2,20,27,28).
What are the key properties of 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide?
4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 137253254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).