1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C72H136N8O4 — CID 139249157

IUPAC1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C36H68N4O2/c2*1-26(2)16-20-31(21-17-27(3)4)12-10-14-33(15-11-13-32(22-18-28(5)6)23-19-29(7)8)25-37-36(42)40-35-38-30(9)24-34(41)39-35/h2*24,26-29,31-33H,10-23,25H2,1-9H3,(H3,37,38,39,40,41,42)
InChIKeyLRJFGPLKUWNOGR-UHFFFAOYSA-N
MW1177.93 g/mol
LogP20.27
Rot. Bonds46

About 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 139249157) has the molecular formula C72H136N8O4 and a molecular weight of 1177.93 g/mol. Its IUPAC name is 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139249157
Molecular FormulaC72H136N8O4
Molecular Weight1177.93 g/mol
Exact Mass1177.07
IUPAC Name1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C36H68N4O2/c2*1-26(2)16-20-31(21-17-27(3)4)12-10-14-33(15-11-13-32(22-18-28(5)6)23-19-29(7)8)25-37-36(42)40-35-38-30(9)24-34(41)39-35/h2*24,26-29,31-33H,10-23,25H2,1-9H3,(H3,37,38,39,40,41,42)
InChIKeyLRJFGPLKUWNOGR-UHFFFAOYSA-N
XLogP20.27
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.93
LogP ≤ 520.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-[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
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-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 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) is 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCCC(CCC(C)C)CCC(C)C)CCCC(CCC(C)C)CCC(C)C)n1.
What is the InChIKey of 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is LRJFGPLKUWNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H68N4O2/c2*1-26(2)16-20-31(21-17-27(3)4)12-10-14-33(15-11-13-32(22-18-28(5)6)23-19-29(7)8)25-37-36(42)40-35-38-30(9)24-34(41)39-35/h2*24,26-29,31-33H,10-23,25H2,1-9H3,(H3,37,38,39,40,41,42).
What are the key properties of 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 1177.93 g/mol, XLogP of 20.27, 46 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 139249157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).