[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

C18H22N6O2 — CID 136699847

IUPAC[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C)CC2)[C@@H](c2ccc(O)cc2)n2ncnc2N1
InChIInChI=1S/C18H22N6O2/c1-12-15(17(26)23-9-7-22(2)8-10-23)16(13-3-5-14(25)6-4-13)24-18(21-12)19-11-20-24/h3-6,11,16,25H,7-10H2,1-2H3,(H,19,20,21)/t16-/m1/s1
InChIKeyACANCEGCLKAZPZ-MRXNPFEDSA-N
MW354.41 g/mol
LogP1.05
Rot. Bonds2

About [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 136699847) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID136699847
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=C(C(=O)N2CCN(C)CC2)[C@@H](c2ccc(O)cc2)n2ncnc2N1
InChIInChI=1S/C18H22N6O2/c1-12-15(17(26)23-9-7-22(2)8-10-23)16(13-3-5-14(25)6-4-13)24-18(21-12)19-11-20-24/h3-6,11,16,25H,7-10H2,1-2H3,(H,19,20,21)/t16-/m1/s1
InChIKeyACANCEGCLKAZPZ-MRXNPFEDSA-N
XLogP1.05
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[(7S)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
CID 136699862
[(7R)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 136699873
(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
CID 137155426
[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 137090300
[7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4973092
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
[(7R)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135880701
benzyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790854
(5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-piperidin-1-ylmethanone
CID 135616344
[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 5113054
(5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-morpholin-4-ylmethanone
CID 135616316
(7S)-7-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 693481

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 136699847) is [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is CC1=C(C(=O)N2CCN(C)CC2)[C@@H](c2ccc(O)cc2)n2ncnc2N1.
What is the InChIKey of [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ACANCEGCLKAZPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-15(17(26)23-9-7-22(2)8-10-23)16(13-3-5-14(25)6-4-13)24-18(21-12)19-11-20-24/h3-6,11,16,25H,7-10H2,1-2H3,(H,19,20,21)/t16-/m1/s1.
What are the key properties of [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 136699847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).