1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea

C14H23N5O3 — CID 134479025

IUPAC1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea
SMILESCC1=CC(=O)N(C)C(NC(=O)NCCCCCCN=C=O)N1
InChIInChI=1S/C14H23N5O3/c1-11-9-12(21)19(2)13(17-11)18-14(22)16-8-6-4-3-5-7-15-10-20/h9,13,17H,3-8H2,1-2H3,(H2,16,18,22)
InChIKeyFBCMYWKHTDARRH-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.43
Rot. Bonds8

About 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea

1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea (PubChem CID 134479025) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea.

Molecular Properties

Compound Name1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea
PubChem CID134479025
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea
SMILESCC1=CC(=O)N(C)C(NC(=O)NCCCCCCN=C=O)N1
InChIInChI=1S/C14H23N5O3/c1-11-9-12(21)19(2)13(17-11)18-14(22)16-8-6-4-3-5-7-15-10-20/h9,13,17H,3-8H2,1-2H3,(H2,16,18,22)
InChIKeyFBCMYWKHTDARRH-UHFFFAOYSA-N
XLogP0.43
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea?
The IUPAC name of 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea (CID 134479025) is 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea.
What is the SMILES notation for 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea?
The canonical SMILES for 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea is CC1=CC(=O)N(C)C(NC(=O)NCCCCCCN=C=O)N1.
What is the InChIKey of 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea?
The InChIKey is FBCMYWKHTDARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-11-9-12(21)19(2)13(17-11)18-14(22)16-8-6-4-3-5-7-15-10-20/h9,13,17H,3-8H2,1-2H3,(H2,16,18,22).
What are the key properties of 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea?
1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea has a molecular weight of 309.37 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-4-oxo-1,2-dihydropyrimidin-2-yl)-3-(6-isocyanatohexyl)urea is sourced from PubChem (CID 134479025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).