1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C10H14N6O — CID 13011921

IUPAC1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C10H14N6O/c1-2-3-4-11-10(17)15-8-7-5-14-16-9(7)13-6-12-8/h5-6H,2-4H2,1H3,(H3,11,12,13,14,15,16,17)
InChIKeyIHDTWAIGWLUOCK-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.27
Rot. Bonds4

About 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 13011921) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID13011921
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESCCCCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C10H14N6O/c1-2-3-4-11-10(17)15-8-7-5-14-16-9(7)13-6-12-8/h5-6H,2-4H2,1H3,(H3,11,12,13,14,15,16,17)
InChIKeyIHDTWAIGWLUOCK-UHFFFAOYSA-N
XLogP1.27
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 13011921) is 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is CCCCNC(=O)Nc1ncnc2[nH]ncc12.
What is the InChIKey of 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is IHDTWAIGWLUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O/c1-2-3-4-11-10(17)15-8-7-5-14-16-9(7)13-6-12-8/h5-6H,2-4H2,1H3,(H3,11,12,13,14,15,16,17).
What are the key properties of 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 234.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 13011921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).