1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea

C14H17ClN6O4S — CID 156636398

IUPAC1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCC(C)c1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)n1
InChIInChI=1S/C14H17ClN6O4S/c1-8(2)9-6-11(15)18-13(17-9)19-14(22)20-26(23,24)10-7-16-21-4-3-5-25-12(10)21/h6-8H,3-5H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyPNCIEUIMJVPBKR-UHFFFAOYSA-N
MW400.85 g/mol
LogP1.74
Rot. Bonds4

About 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea

1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (PubChem CID 156636398) has the molecular formula C14H17ClN6O4S and a molecular weight of 400.85 g/mol. Its IUPAC name is 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
PubChem CID156636398
Molecular FormulaC14H17ClN6O4S
Molecular Weight400.85 g/mol
Exact Mass400.07
IUPAC Name1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCC(C)c1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)n1
InChIInChI=1S/C14H17ClN6O4S/c1-8(2)9-6-11(15)18-13(17-9)19-14(22)20-26(23,24)10-7-16-21-4-3-5-25-12(10)21/h6-8H,3-5H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyPNCIEUIMJVPBKR-UHFFFAOYSA-N
XLogP1.74
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The IUPAC name of 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (CID 156636398) is 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.
What is the SMILES notation for 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The canonical SMILES for 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is CC(C)c1cc(Cl)nc(NC(=O)NS(=O)(=O)c2cnn3c2OCCC3)n1.
What is the InChIKey of 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The InChIKey is PNCIEUIMJVPBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O4S/c1-8(2)9-6-11(15)18-13(17-9)19-14(22)20-26(23,24)10-7-16-21-4-3-5-25-12(10)21/h6-8H,3-5H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea has a molecular weight of 400.85 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is sourced from PubChem (CID 156636398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).