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

C15H23N5O3 — CID 135911744

IUPAC1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
SMILESCC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C15H23N5O3/c1-11(2)12-9-13(22)19-14(18-12)20-15(23)17-8-6-4-3-5-7-16-10-21/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,22,23)
InChIKeyMIGJGOQVSLVLHI-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.91
Rot. Bonds9

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

1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea (PubChem CID 135911744) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
PubChem CID135911744
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea
SMILESCC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1
InChIInChI=1S/C15H23N5O3/c1-11(2)12-9-13(22)19-14(18-12)20-15(23)17-8-6-4-3-5-7-16-10-21/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,22,23)
InChIKeyMIGJGOQVSLVLHI-UHFFFAOYSA-N
XLogP1.91
TPSA116.31 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 ≤ 51.91
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-(6-oxo-4-propan-2-yl-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-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea (CID 135911744) is 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea is CC(C)c1cc(=O)[nH]c(NC(=O)NCCCCCCN=C=O)n1.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
The InChIKey is MIGJGOQVSLVLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-11(2)12-9-13(22)19-14(18-12)20-15(23)17-8-6-4-3-5-7-16-10-21/h9,11H,3-8H2,1-2H3,(H3,17,18,19,20,22,23).
What are the key properties of 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea?
1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea has a molecular weight of 321.38 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135911744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).