1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C16H16N6O2 — CID 124608238

IUPAC1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCCc2occc21
InChIInChI=1S/C16H16N6O2/c23-16(21-13-3-1-4-14-12(13)5-8-24-14)20-11-9-19-22(10-11)15-17-6-2-7-18-15/h2,5-10,13H,1,3-4H2,(H2,20,21,23)/t13-/m0/s1
InChIKeyJQIIMQVBSDLHLC-ZDUSSCGKSA-N
MW324.34 g/mol
LogP2.45
Rot. Bonds3

About 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 124608238) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID124608238
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESO=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCCc2occc21
InChIInChI=1S/C16H16N6O2/c23-16(21-13-3-1-4-14-12(13)5-8-24-14)20-11-9-19-22(10-11)15-17-6-2-7-18-15/h2,5-10,13H,1,3-4H2,(H2,20,21,23)/t13-/m0/s1
InChIKeyJQIIMQVBSDLHLC-ZDUSSCGKSA-N
XLogP2.45
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea with MolForge

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Related Compounds

1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
1-(3-chlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891837
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
1-(2-hydroxycyclohexyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 110933290
1-(4-chloro-3-fluorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78890822
1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 164636843
2-chloro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-3-carboxamide
CID 60734553
2-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-3-carboxamide
CID 71898311
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
CID 124598623
1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
CID 124507997
1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891844
1-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891580

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 124608238) is 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is O=C(Nc1cnn(-c2ncccn2)c1)N[C@H]1CCCc2occc21.
What is the InChIKey of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is JQIIMQVBSDLHLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-16(21-13-3-1-4-14-12(13)5-8-24-14)20-11-9-19-22(10-11)15-17-6-2-7-18-15/h2,5-10,13H,1,3-4H2,(H2,20,21,23)/t13-/m0/s1.
What are the key properties of 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 324.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrimidin-2-ylpyrazol-4-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 124608238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).