1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea

C13H21N5O3 — CID 102219867

IUPAC1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea
SMILESCC1=CC(=O)NC(NC(=O)NCCCCCCN=C=O)N1
InChIInChI=1S/C13H21N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8,12,16H,2-7H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyQJYAAEYEYZVENF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.09
Rot. Bonds8

About 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea

1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea (PubChem CID 102219867) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea
PubChem CID102219867
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea
SMILESCC1=CC(=O)NC(NC(=O)NCCCCCCN=C=O)N1
InChIInChI=1S/C13H21N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8,12,16H,2-7H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyQJYAAEYEYZVENF-UHFFFAOYSA-N
XLogP0.09
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea (CID 102219867) is 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea is CC1=CC(=O)NC(NC(=O)NCCCCCCN=C=O)N1.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea?
The InChIKey is QJYAAEYEYZVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8,12,16H,2-7H2,1H3,(H,17,20)(H2,15,18,21).
What are the key properties of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea?
1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea has a molecular weight of 295.34 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 102219867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).