1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea

C21H28N6O2 — CID 71148256

IUPAC1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea
SMILESCOc1ccc(-c2ccnc3nc(NC(=O)NC(C)CCCC(C)C)nn23)cc1
InChIInChI=1S/C21H28N6O2/c1-14(2)6-5-7-15(3)23-21(28)25-19-24-20-22-13-12-18(27(20)26-19)16-8-10-17(29-4)11-9-16/h8-15H,5-7H2,1-4H3,(H2,23,25,26,28)
InChIKeyKYOQSJRBPAWEEG-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.14
Rot. Bonds8

About 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea

1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea (PubChem CID 71148256) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea.

Molecular Properties

Compound Name1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea
PubChem CID71148256
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea
SMILESCOc1ccc(-c2ccnc3nc(NC(=O)NC(C)CCCC(C)C)nn23)cc1
InChIInChI=1S/C21H28N6O2/c1-14(2)6-5-7-15(3)23-21(28)25-19-24-20-22-13-12-18(27(20)26-19)16-8-10-17(29-4)11-9-16/h8-15H,5-7H2,1-4H3,(H2,23,25,26,28)
InChIKeyKYOQSJRBPAWEEG-UHFFFAOYSA-N
XLogP4.14
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 9884878
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-PropenaMide, N-[cis-4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]cyclohexyl]-
CID 24821881
(2S)-1-[2-(difluoromethyl)-4-pyrazolo[1,5-a]pyrimidin-7-ylphenoxy]-2,4-dimethylpentan-2-amine
CID 135284803
1-[5-[(4-Methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 4313559
7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 4773323
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(4-Phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476968
7-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 1480420

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea?
The IUPAC name of 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea (CID 71148256) is 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea.
What is the SMILES notation for 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea?
The canonical SMILES for 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea is COc1ccc(-c2ccnc3nc(NC(=O)NC(C)CCCC(C)C)nn23)cc1.
What is the InChIKey of 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea?
The InChIKey is KYOQSJRBPAWEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14(2)6-5-7-15(3)23-21(28)25-19-24-20-22-13-12-18(27(20)26-19)16-8-10-17(29-4)11-9-16/h8-15H,5-7H2,1-4H3,(H2,23,25,26,28).
What are the key properties of 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea?
1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea has a molecular weight of 396.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(6-methylheptan-2-yl)urea is sourced from PubChem (CID 71148256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).