1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C16H16Cl2N6O2 — CID 118540164

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2C(C)C)cc1Cl
InChIInChI=1S/C16H16Cl2N6O2/c1-8(2)14-11(7-19-13-5-12(18)23-24(13)14)22-16(25)21-9-4-10(17)15(26-3)20-6-9/h4-8H,1-3H3,(H2,21,22,25)
InChIKeyUJQDOHWUFHHMEA-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.21
Rot. Bonds4

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 118540164) has the molecular formula C16H16Cl2N6O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID118540164
Molecular FormulaC16H16Cl2N6O2
Molecular Weight395.25 g/mol
Exact Mass394.07
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2C(C)C)cc1Cl
InChIInChI=1S/C16H16Cl2N6O2/c1-8(2)14-11(7-19-13-5-12(18)23-24(13)14)22-16(25)21-9-4-10(17)15(26-3)20-6-9/h4-8H,1-3H3,(H2,21,22,25)
InChIKeyUJQDOHWUFHHMEA-UHFFFAOYSA-N
XLogP4.21
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 118540164) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2C(C)C)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is UJQDOHWUFHHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O2/c1-8(2)14-11(7-19-13-5-12(18)23-24(13)14)22-16(25)21-9-4-10(17)15(26-3)20-6-9/h4-8H,1-3H3,(H2,21,22,25).
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 395.25 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 118540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).