1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea

C16H22N6O — CID 166313179

IUPAC1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cnn3c2NCCC3)n1
InChIInChI=1S/C16H22N6O/c1-16(2,3)12-6-4-7-13(20-12)21-15(23)19-11-10-18-22-9-5-8-17-14(11)22/h4,6-7,10,17H,5,8-9H2,1-3H3,(H2,19,20,21,23)
InChIKeyJBQVLVXUDALIEY-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.04
Rot. Bonds2

About 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea

1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea (PubChem CID 166313179) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea.

Molecular Properties

Compound Name1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea
PubChem CID166313179
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cnn3c2NCCC3)n1
InChIInChI=1S/C16H22N6O/c1-16(2,3)12-6-4-7-13(20-12)21-15(23)19-11-10-18-22-9-5-8-17-14(11)22/h4,6-7,10,17H,5,8-9H2,1-3H3,(H2,19,20,21,23)
InChIKeyJBQVLVXUDALIEY-UHFFFAOYSA-N
XLogP3.04
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[4-(Pyridin-3-Yl)phenyl]urea
CID 71695585
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-phenyl-2-pyridinyl)propanamide
CID 122234475
5-methyl-3-phenyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3749529
5-tert-butyl-2-methyl-3-phenyl-N-(2-pyridinylmethyl)-7-pyrazolo[1,5-a]pyrimidinamine
CID 1983011
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-pyridin-4-ylmethyl-phenyl)-urea
CID 9969008
6-Amino-2-(butylamino)-9-((6-methylpyridin-3-yl)methyl)-7,9-dihydro-8H-purin-8-one
CID 10359083
[3-(5-Amino-3-methyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-dipropyl-amine
CID 11291132
1-Benzyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 52936268
1-Tert-butyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 53236670
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-3-phenylurea
CID 53236671
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-3-(2-phenylethyl)urea
CID 53239587
1-[3-(3-methylanilino)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372875

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea?
The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea (CID 166313179) is 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea.
What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea?
The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea is CC(C)(C)c1cccc(NC(=O)Nc2cnn3c2NCCC3)n1.
What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea?
The InChIKey is JBQVLVXUDALIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-16(2,3)12-6-4-7-13(20-12)21-15(23)19-11-10-18-22-9-5-8-17-14(11)22/h4,6-7,10,17H,5,8-9H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea?
1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea has a molecular weight of 314.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-pyridinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)urea is sourced from PubChem (CID 166313179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).