1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C36H64N8O4 — CID 139249156

IUPAC1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C18H32N4O2/c2*1-12(2)6-8-15(9-7-13(3)4)11-19-18(24)22-17-20-14(5)10-16(23)21-17/h2*10,12-13,15H,6-9,11H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyCFAXCUCANMSKJO-UHFFFAOYSA-N
MW672.96 g/mol
LogP7.38
Rot. Bonds18

About 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 139249156) has the molecular formula C36H64N8O4 and a molecular weight of 672.96 g/mol. Its IUPAC name is 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139249156
Molecular FormulaC36H64N8O4
Molecular Weight672.96 g/mol
Exact Mass672.51
IUPAC Name1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1
InChIInChI=1S/2C18H32N4O2/c2*1-12(2)6-8-15(9-7-13(3)4)11-19-18(24)22-17-20-14(5)10-16(23)21-17/h2*10,12-13,15H,6-9,11H2,1-5H3,(H3,19,20,21,22,23,24)
InChIKeyCFAXCUCANMSKJO-UHFFFAOYSA-N
XLogP7.38
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 57.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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-[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-[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-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 139249156) is 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)NCC(CCC(C)C)CCC(C)C)n1.
What is the InChIKey of 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is CFAXCUCANMSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H32N4O2/c2*1-12(2)6-8-15(9-7-13(3)4)11-19-18(24)22-17-20-14(5)10-16(23)21-17/h2*10,12-13,15H,6-9,11H2,1-5H3,(H3,19,20,21,22,23,24).
What are the key properties of 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 672.96 g/mol, XLogP of 7.38, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(3-methylbutyl)hexyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 139249156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).