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

C13H19N5O3 — CID 135584193

IUPAC1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C13H19N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8H,2-7H2,1H3,(H3,15,16,17,18,20,21)
InChIKeyKMNKECSEFVPPNJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.10
Rot. Bonds8

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

1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 135584193) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID135584193
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C13H19N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8H,2-7H2,1H3,(H3,15,16,17,18,20,21)
InChIKeyKMNKECSEFVPPNJ-UHFFFAOYSA-N
XLogP1.10
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
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'}

Analyze 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 135584193) is 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is KMNKECSEFVPPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-10-8-11(20)17-12(16-10)18-13(21)15-7-5-3-2-4-6-14-9-19/h8H,2-7H2,1H3,(H3,15,16,17,18,20,21).
What are the key properties of 1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-(6-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 293.33 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 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-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135584193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).