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

C148H288N8O4 — CID 139249162

About 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

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 (PubChem CID 139249162) has the molecular formula C148H288N8O4 and a molecular weight of 2243.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139249162
• Molecular Formula: C148H288N8O4
• Molecular Weight: 2243.98 g/mol
• Exact Mass: 2242.26
• IUPAC Name: 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
• SMILES: Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1
• InChI: InChI=1S/2C74H144N4O2/c2*1-56(2)38-46-68(47-39-57(3)4)33-20-27-65(28-21-34-69(48-40-58(5)6)49-41-59(7)8)25-18-31-67(37-24-54-75-74(80)78-73-76-64(17)55-72(79)77-73)32-19-26-66(29-22-35-70(50-42-60(9)10)51-43-61(11)12)30-23-36-71(52-44-62(13)14)53-45-63(15)16/h2*55-63,65-71H,18-54H2,1-17H3,(H3,75,76,77,78,79,80)
• InChIKey: ZAPPKQINBVQIAS-UHFFFAOYSA-N
• XLogP: 47.61
• TPSA: 173.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 106
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.98
LogP ≤ 5	47.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCCCC(CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)CCCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.

What is the InChIKey of 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?

The InChIKey is ZAPPKQINBVQIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C74H144N4O2/c2*1-56(2)38-46-68(47-39-57(3)4)33-20-27-65(28-21-34-69(48-40-58(5)6)49-41-59(7)8)25-18-31-67(37-24-54-75-74(80)78-73-76-64(17)55-72(79)77-73)32-19-26-66(29-22-35-70(50-42-60(9)10)51-43-61(11)12)30-23-36-71(52-44-62(13)14)53-45-63(15)16/h2*55-63,65-71H,18-54H2,1-17H3,(H3,75,76,77,78,79,80).

What are the key properties of 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?

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 has a molecular weight of 2243.98 g/mol, XLogP of 47.61, 106 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139249162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).