1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H25N7O2 — CID 137205370

IUPAC1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCn3cncn3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H25N7O2/c1-16-13-19(25-21(24-16)17-5-2-3-6-18(17)29)26-9-11-27(12-10-26)20(30)7-4-8-28-15-22-14-23-28/h2-3,5-6,13-15,29H,4,7-12H2,1H3
InChIKeyZFNIBPOBVKRNQH-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 137205370) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID137205370
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCn3cncn3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C21H25N7O2/c1-16-13-19(25-21(24-16)17-5-2-3-6-18(17)29)26-9-11-27(12-10-26)20(30)7-4-8-28-15-22-14-23-28/h2-3,5-6,13-15,29H,4,7-12H2,1H3
InChIKeyZFNIBPOBVKRNQH-UHFFFAOYSA-N
XLogP1.88
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
CID 137253254
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 92553657
5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157018603
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
2-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
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
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 137205370) is 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cc(N2CCN(C(=O)CCCn3cncn3)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is ZFNIBPOBVKRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-16-13-19(25-21(24-16)17-5-2-3-6-18(17)29)26-9-11-27(12-10-26)20(30)7-4-8-28-15-22-14-23-28/h2-3,5-6,13-15,29H,4,7-12H2,1H3.
What are the key properties of 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 407.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 137205370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).