1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea

C28H45N5O3 — CID 136690830

IUPAC1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(CCCCCCCCCCCOc2cccc(N(C)C)c2)cc(=O)[nH]1
InChIInChI=1S/C28H45N5O3/c1-4-5-19-29-28(35)32-27-30-23(21-26(34)31-27)16-13-11-9-7-6-8-10-12-14-20-36-25-18-15-17-24(22-25)33(2)3/h15,17-18,21-22H,4-14,16,19-20H2,1-3H3,(H3,29,30,31,32,34,35)
InChIKeyYEUDVKPTJQAAHH-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.89
Rot. Bonds18

About 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea

1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 136690830) has the molecular formula C28H45N5O3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea
PubChem CID136690830
Molecular FormulaC28H45N5O3
Molecular Weight499.70 g/mol
Exact Mass499.35
IUPAC Name1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(CCCCCCCCCCCOc2cccc(N(C)C)c2)cc(=O)[nH]1
InChIInChI=1S/C28H45N5O3/c1-4-5-19-29-28(35)32-27-30-23(21-26(34)31-27)16-13-11-9-7-6-8-10-12-14-20-36-25-18-15-17-24(22-25)33(2)3/h15,17-18,21-22H,4-14,16,19-20H2,1-3H3,(H3,29,30,31,32,34,35)
InChIKeyYEUDVKPTJQAAHH-UHFFFAOYSA-N
XLogP5.89
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)-3-[12-[(6-oxo-4-tridecyl-1H-pyrimidin-2-yl)carbamoylamino]dodecyl]urea
CID 136805485
1-(6-oxo-4-undecyl-1H-pyrimidin-2-yl)-3-[6-[(6-oxo-4-undecyl-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136883553
1-octyl-3-(6-oxo-1H-pyrimidin-2-yl)urea
CID 91118207
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
CID 136600293
1-butyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972940
1-[4-(dimethylamino)phenyl]-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112973082
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
6-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)carbamoylamino]hexyl cyanate
CID 137141108
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea (CID 136690830) is 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea is CCCCNC(=O)Nc1nc(CCCCCCCCCCCOc2cccc(N(C)C)c2)cc(=O)[nH]1.
What is the InChIKey of 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The InChIKey is YEUDVKPTJQAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O3/c1-4-5-19-29-28(35)32-27-30-23(21-26(34)31-27)16-13-11-9-7-6-8-10-12-14-20-36-25-18-15-17-24(22-25)33(2)3/h15,17-18,21-22H,4-14,16,19-20H2,1-3H3,(H3,29,30,31,32,34,35).
What are the key properties of 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea?
1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 499.70 g/mol, XLogP of 5.89, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[11-[3-(dimethylamino)phenoxy]undecyl]-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 136690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).