1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C76H144N8O4 — CID 139249161

IUPAC1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C38H72N4O2/c2*1-28(2)18-22-34(23-19-29(3)4)15-10-13-33(14-11-16-35(24-20-30(5)6)25-21-31(7)8)17-12-26-39-38(44)42-37-40-32(9)27-36(43)41-37/h2*27-31,33-35H,10-26H2,1-9H3,(H3,39,40,41,42,43,44)
InChIKeyXFGLMVIGFVBEOB-UHFFFAOYSA-N
MW1234.04 g/mol
LogP21.83
Rot. Bonds50

About 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 139249161) has the molecular formula C76H144N8O4 and a molecular weight of 1234.04 g/mol. Its IUPAC name is 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139249161
Molecular FormulaC76H144N8O4
Molecular Weight1234.04 g/mol
Exact Mass1233.13
IUPAC Name1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C38H72N4O2/c2*1-28(2)18-22-34(23-19-29(3)4)15-10-13-33(14-11-16-35(24-20-30(5)6)25-21-31(7)8)17-12-26-39-38(44)42-37-40-32(9)27-36(43)41-37/h2*27-31,33-35H,10-26H2,1-9H3,(H3,39,40,41,42,43,44)
InChIKeyXFGLMVIGFVBEOB-UHFFFAOYSA-N
XLogP21.83
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.04
LogP ≤ 521.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 135587708
1-(2-ethylbutyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139212307
1-(4-ethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139212309
1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249156
1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249157
1-[13-methyl-10-(3-methylbutyl)-2-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-6-[7-methyl-4-(3-methylbutyl)octyl]tetradecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249158
1-[7-methyl-4-(3-methylbutyl)octyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249159
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249162
1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139249177
1-[(5-Amino-1,3,3-trimethylcyclohexyl)methyl]-3-(1,6-dimethyl-4-oxopyrimidin-2-yl)urea
CID 68274442
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 135698169
1-(6-isocyanato-2,4,4-trimethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135733645

Frequently Asked Questions

What is the IUPAC name of 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 139249161) is 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.
What is the InChIKey of 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is XFGLMVIGFVBEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H72N4O2/c2*1-28(2)18-22-34(23-19-29(3)4)15-10-13-33(14-11-16-35(24-20-30(5)6)25-21-31(7)8)17-12-26-39-38(44)42-37-40-32(9)27-36(43)41-37/h2*27-31,33-35H,10-26H2,1-9H3,(H3,39,40,41,42,43,44).
What are the key properties of 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 1234.04 g/mol, XLogP of 21.83, 50 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 139249161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).