6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate

C15H23N5O3 — CID 137141108

IUPAC6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
SMILESCC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCOC#N)n1
InChIInChI=1S/C15H23N5O3/c1-11(2)12-9-13(21)19-14(18-12)20-15(22)17-7-5-3-4-6-8-23-10-16/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyBHSXPKOYNVUZEI-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.07
Rot. Bonds9

About 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate

6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate (PubChem CID 137141108) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate.

Molecular Properties

Compound Name6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
PubChem CID137141108
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
SMILESCC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCOC#N)n1
InChIInChI=1S/C15H23N5O3/c1-11(2)12-9-13(21)19-14(18-12)20-15(22)17-7-5-3-4-6-8-23-10-16/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyBHSXPKOYNVUZEI-UHFFFAOYSA-N
XLogP2.07
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-methyl-4-oxo-1H-pyridin-2-yl)carbamoylamino]hexyl cyanate
CID 71217326
1-butyl-3-(6-oxo-4-pentyl-1H-pyrimidin-2-yl)urea
CID 135698173
1-(4-heptan-3-yl-6-oxo-1H-pyrimidin-2-yl)-3-propylurea
CID 135730282
1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 135911744
6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
CID 136072821
1-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butyl]-6-oxo-1H-pyrimidin-2-yl]-3-propylurea
CID 136133447
1-(6-aminohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136165298
1-heptyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136204794
1-(5-isocyanatopentyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 136390138
1-(6-isocyanatohexyl)-3-(6-oxo-4-prop-1-en-2-yl-1H-pyrimidin-2-yl)urea
CID 136476484
1-hexyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 137032913
1-butyl-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
CID 137079224

Frequently Asked Questions

What is the IUPAC name of 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate?
The IUPAC name of 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate (CID 137141108) is 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate.
What is the SMILES notation for 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate?
The canonical SMILES for 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate is CC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCOC#N)n1.
What is the InChIKey of 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate?
The InChIKey is BHSXPKOYNVUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-11(2)12-9-13(21)19-14(18-12)20-15(22)17-7-5-3-4-6-8-23-10-16/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,21,22).
What are the key properties of 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate?
6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate has a molecular weight of 321.38 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate is sourced from PubChem (CID 137141108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).