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

C21H34N8O4 — CID 139212309

IUPAC1-(4-ethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCC(CC)CCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O2.C7H10N4O2/c1-4-11(5-2)7-6-8-15-14(20)18-13-16-10(3)9-12(19)17-13;1-4-3-5(12)10-6(9-4)11-7(13)8-2/h9,11H,4-8H2,1-3H3,(H3,15,16,17,18,19,20);3H,1-2H3,(H3,8,9,10,11,12,13)
InChIKeyQYUMDLXQADZCAN-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.25
Rot. Bonds8

About 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

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 (PubChem CID 139212309) has the molecular formula C21H34N8O4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-ethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139212309
Molecular FormulaC21H34N8O4
Molecular Weight462.56 g/mol
Exact Mass462.27
IUPAC Name1-(4-ethylhexyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea;1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCC(CC)CCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O2.C7H10N4O2/c1-4-11(5-2)7-6-8-15-14(20)18-13-16-10(3)9-12(19)17-13;1-4-3-5(12)10-6(9-4)11-7(13)8-2/h9,11H,4-8H2,1-3H3,(H3,15,16,17,18,19,20);3H,1-2H3,(H3,8,9,10,11,12,13)
InChIKeyQYUMDLXQADZCAN-UHFFFAOYSA-N
XLogP2.25
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 52.25
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

2(6-isocyanatohexylaminocarbonylamino)-6-methyl-4[1H]pyrimidinone
CID 135584193
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-[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-[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-hexyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 135495326
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)CCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is QYUMDLXQADZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2.C7H10N4O2/c1-4-11(5-2)7-6-8-15-14(20)18-13-16-10(3)9-12(19)17-13;1-4-3-5(12)10-6(9-4)11-7(13)8-2/h9,11H,4-8H2,1-3H3,(H3,15,16,17,18,19,20);3H,1-2H3,(H3,8,9,10,11,12,13).
What are the key properties of 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?
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 has a molecular weight of 462.56 g/mol, XLogP of 2.25, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139212309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).