1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea

C13H19N5O3 — CID 102208811

IUPAC1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
SMILESCn1ccc(=O)nc1NC(=O)NCCCCCCN=C=O
InChIInChI=1S/C13H19N5O3/c1-18-9-6-11(20)16-12(18)17-13(21)15-8-5-3-2-4-7-14-10-19/h6,9H,2-5,7-8H2,1H3,(H2,15,16,17,20,21)
InChIKeyXSMOKCJRVGWCBG-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.80
Rot. Bonds8

About 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea

1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea (PubChem CID 102208811) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
PubChem CID102208811
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea
SMILESCn1ccc(=O)nc1NC(=O)NCCCCCCN=C=O
InChIInChI=1S/C13H19N5O3/c1-18-9-6-11(20)16-12(18)17-13(21)15-8-5-3-2-4-7-14-10-19/h6,9H,2-5,7-8H2,1H3,(H2,15,16,17,20,21)
InChIKeyXSMOKCJRVGWCBG-UHFFFAOYSA-N
XLogP0.80
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 10198639
N-hexyl-3-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71654967
N-heptyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655116
N-octyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655117
N-nonyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655119
2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1H]pyrimidinone
CID 135584193
2,4-dioxo-N-pentylpyrimidine-1-carboxamide
CID 71655045
N-hexyl-N-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 71655121
1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 16227797
2,4(1H,3H)-Pyrimidinedione, 1-octyl-
CID 10922163
1-Hexyluracil
CID 63811865
2,4(1H,3H)-Pyrimidinedione, 3-hexyl-
CID 152064

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The IUPAC name of 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea (CID 102208811) is 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The canonical SMILES for 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea is Cn1ccc(=O)nc1NC(=O)NCCCCCCN=C=O.
What is the InChIKey of 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
The InChIKey is XSMOKCJRVGWCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-18-9-6-11(20)16-12(18)17-13(21)15-8-5-3-2-4-7-14-10-19/h6,9H,2-5,7-8H2,1H3,(H2,15,16,17,20,21).
What are the key properties of 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea?
1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea has a molecular weight of 293.33 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3-(1-methyl-4-oxopyrimidin-2-yl)urea is sourced from PubChem (CID 102208811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).