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

C13H19N5O3 — CID 137154420

IUPAC1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCC(N=C=O)NC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H19N5O3/c1-3-4-5-6-10(14-8-19)16-13(21)18-12-15-9(2)7-11(20)17-12/h7,10H,3-6H2,1-2H3,(H3,15,16,17,18,20,21)
InChIKeyOHEQRLOCHMCURX-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.44
Rot. Bonds7

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

1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 137154420) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID137154420
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCC(N=C=O)NC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H19N5O3/c1-3-4-5-6-10(14-8-19)16-13(21)18-12-15-9(2)7-11(20)17-12/h7,10H,3-6H2,1-2H3,(H3,15,16,17,18,20,21)
InChIKeyOHEQRLOCHMCURX-UHFFFAOYSA-N
XLogP1.44
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.44
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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Related Compounds

2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1H]pyrimidinone
CID 135584193
2-(Dibutylamino)-6-methylpyrimidin-4(1H)-one
CID 135547801
2-azepan-1-yl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
CID 136085481
N-Butyl-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)urea
CID 135587710
2-Ethyl-1-(4-hydroxy-6-methyl-2-pyrimidinyl)isourea
CID 135679882
2-Cyclohexylamino-6-methyl-4(3h)-pyrimidinone
CID 135452163
1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135587714
2-Butylureido-6-methyl-4-pyrimidinone
CID 135708798
2-(Azepan-1-yl)-6-methylpyrimidin-4-ol
CID 135629606
1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
CID 136845164
1-(1-fluoroethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136156387
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 135587708

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 137154420) is 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is CCCCCC(N=C=O)NC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is OHEQRLOCHMCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-3-4-5-6-10(14-8-19)16-13(21)18-12-15-9(2)7-11(20)17-12/h7,10H,3-6H2,1-2H3,(H3,15,16,17,18,20,21).
What are the key properties of 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 293.33 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 137154420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).