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

C74H144N4O2 — CID 136742141

IUPAC1-[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
SMILESCc1cc(=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
InChIInChI=1S/C74H144N4O2/c1-56(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/h55-63,65-71H,18-54H2,1-17H3,(H3,75,76,77,78,79,80)
InChIKeyCCCLJNRDFZNQFT-UHFFFAOYSA-N
MW1121.99 g/mol
LogP23.80
Rot. Bonds53

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 136742141) has the molecular formula C74H144N4O2 and a molecular weight of 1121.99 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 Name1-[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 CID136742141
Molecular FormulaC74H144N4O2
Molecular Weight1121.99 g/mol
Exact Mass1121.13
IUPAC Name1-[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
SMILESCc1cc(=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
InChIInChI=1S/C74H144N4O2/c1-56(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/h55-63,65-71H,18-54H2,1-17H3,(H3,75,76,77,78,79,80)
InChIKeyCCCLJNRDFZNQFT-UHFFFAOYSA-N
XLogP23.80
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.99
LogP ≤ 523.80
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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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 136742141) 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.
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 CCCLJNRDFZNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H144N4O2/c1-56(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/h55-63,65-71H,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 1121.99 g/mol, XLogP of 23.80, 53 rotatable bonds, 3 hydrogen bond donors, and 3 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 136742141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).