1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C11H18N4O3 — CID 136701986

IUPAC1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCO)n1
InChIInChI=1S/C11H18N4O3/c1-8-7-9(17)14-10(13-8)15-11(18)12-5-3-2-4-6-16/h7,16H,2-6H2,1H3,(H3,12,13,14,15,17,18)
InChIKeyJQSZPYQBMCXJQM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.36
Rot. Bonds6

About 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 136701986) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID136701986
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCO)n1
InChIInChI=1S/C11H18N4O3/c1-8-7-9(17)14-10(13-8)15-11(18)12-5-3-2-4-6-16/h7,16H,2-6H2,1H3,(H3,12,13,14,15,17,18)
InChIKeyJQSZPYQBMCXJQM-UHFFFAOYSA-N
XLogP0.36
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(4-hydroxybutylamino)-4-methyl-1H-pyrimidin-6-one
CID 135451986
1-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135495326
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-pentylurea
CID 135698172
6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
CID 136072821
1,1-bis(2-hydroxyethyl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136156378
1-(6-aminohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136360303
1-[4-(4-hydroxybutyl)-6-oxo-1H-pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 136511103
1-(5-aminopentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136626562
1-(1-isocyanatohexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 137154420
1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 137167187
1-(5-ethoxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 138741772

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 136701986) is 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCCCCCO)n1.
What is the InChIKey of 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is JQSZPYQBMCXJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8-7-9(17)14-10(13-8)15-11(18)12-5-3-2-4-6-16/h7,16H,2-6H2,1H3,(H3,12,13,14,15,17,18).
What are the key properties of 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 254.29 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 136701986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).