5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

C19H21N7O3 — CID 157018603

IUPAC5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(N2CCN(C(=O)c3nn(C)c(=O)[nH]3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H21N7O3/c1-12-11-15(21-16(20-12)13-5-3-4-6-14(13)27)25-7-9-26(10-8-25)18(28)17-22-19(29)24(2)23-17/h3-6,11,27H,7-10H2,1-2H3,(H,22,23,29)
InChIKeyKKLKGJUJRFDSAY-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.54
Rot. Bonds3

About 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 157018603) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID157018603
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(N2CCN(C(=O)c3nn(C)c(=O)[nH]3)CC2)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H21N7O3/c1-12-11-15(21-16(20-12)13-5-3-4-6-14(13)27)25-7-9-26(10-8-25)18(28)17-22-19(29)24(2)23-17/h3-6,11,27H,7-10H2,1-2H3,(H,22,23,29)
InChIKeyKKLKGJUJRFDSAY-UHFFFAOYSA-N
XLogP0.54
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-(4-phenylpiperazine-1-carbonyl)-4H-1,2,4-triazol-3-one
CID 136849778
5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 156585711
1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137205370
4-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutane-1-sulfonamide
CID 137253254
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
[4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42802499
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-[4-methyl-6-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]pyrimidin-2-yl]phenol
CID 137314021
methyl 2-[(3S)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 136699242
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
2-[4-[4-[(3R)-3-methoxypyrrolidin-1-yl]piperidin-1-yl]-6-methylpyrimidin-2-yl]phenol
CID 136831902
2-(2-chlorophenyl)-4-methyl-6-piperazin-1-ylpyrimidine
CID 82169345

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 157018603) is 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is Cc1cc(N2CCN(C(=O)c3nn(C)c(=O)[nH]3)CC2)nc(-c2ccccc2O)n1.
What is the InChIKey of 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is KKLKGJUJRFDSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-12-11-15(21-16(20-12)13-5-3-4-6-14(13)27)25-7-9-26(10-8-25)18(28)17-22-19(29)24(2)23-17/h3-6,11,27H,7-10H2,1-2H3,(H,22,23,29).
What are the key properties of 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 395.42 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazine-1-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 157018603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).