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

C12H20N4O2 — CID 135495326

IUPAC1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-7-13-12(18)16-11-14-9(2)8-10(17)15-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyCDQUUSYJAPKGBE-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.78
Rot. Bonds6

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

1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 135495326) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID135495326
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-7-13-12(18)16-11-14-9(2)8-10(17)15-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyCDQUUSYJAPKGBE-UHFFFAOYSA-N
XLogP1.78
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
3-Ethyl-6-methyl-2-(propan-2-ylamino)pyrimidin-4-one
CID 178314254
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
N-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]prop-2-enamide
CID 135862822
2-(Azepan-1-yl)-6-methylpyrimidin-4-ol
CID 135629606
1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
CID 136845164

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 135495326) is 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is CCCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is CDQUUSYJAPKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-4-5-6-7-13-12(18)16-11-14-9(2)8-10(17)15-11/h8H,3-7H2,1-2H3,(H3,13,14,15,16,17,18).
What are the key properties of 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 252.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 135495326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).