1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea

C13H20N6O — CID 91813907

IUPAC1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea
SMILESCC(C)(C)NC(=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C13H20N6O/c1-13(2,3)18-12(20)14-6-4-5-10-7-15-11-16-9-17-19(11)8-10/h7-9H,4-6H2,1-3H3,(H2,14,18,20)
InChIKeyBRPVREOWNKBPLJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.15
Rot. Bonds4

About 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea

1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea (PubChem CID 91813907) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea
PubChem CID91813907
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea
SMILESCC(C)(C)NC(=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C13H20N6O/c1-13(2,3)18-12(20)14-6-4-5-10-7-15-11-16-9-17-19(11)8-10/h7-9H,4-6H2,1-3H3,(H2,14,18,20)
InChIKeyBRPVREOWNKBPLJ-UHFFFAOYSA-N
XLogP1.15
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
CID 50964673
6-(2-Oxopropyl)-1,2,4-triazolo[1,5-a]pyrimidine
CID 684192
3-((1,2,4)Triazolo(1,5-a)pyrimidin-6-yl)propan-1-amine dihydrochloride
CID 91623794
N-(3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl)-2-cyclopentylacetamide
CID 91813789
6-Butyltetrazolo[1,5-a]pyrimidine
CID 638202
3-{[1,2,4]Triazolo[1,5-a]pyrimidin-6-yl}propan-1-amine
CID 71778069
N-ethyl-5-propyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 80840597
N-methyl-1-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-2-amine
CID 84729456
N-methyl-3-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propan-1-amine
CID 84729457
1-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]cyclopropan-1-amine
CID 84801952
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-amine
CID 84802831
3-[2-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]butan-1-amine
CID 84806147

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea (CID 91813907) is 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea is CC(C)(C)NC(=O)NCCCc1cnc2ncnn2c1.
What is the InChIKey of 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea?
The InChIKey is BRPVREOWNKBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-13(2,3)18-12(20)14-6-4-5-10-7-15-11-16-9-17-19(11)8-10/h7-9H,4-6H2,1-3H3,(H2,14,18,20).
What are the key properties of 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea?
1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea has a molecular weight of 276.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]urea is sourced from PubChem (CID 91813907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).