N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)

C33H58N10O6 — CID 90692112

IUPACN,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)
SMILESCC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CCNC(=O)CC(=O)NCC
InChIInChI=1S/2C13H22N4O2.C7H14N2O2/c2*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;1-3-8-6(10)5-7(11)9-4-2/h2*8,11,14H,3-7H2,1-2H3,(H,15,18)(H2,16,17,19);3-5H2,1-2H3,(H,8,10)(H,9,11)
InChIKeyVVPFTGAIVGPURW-UHFFFAOYSA-N
MW690.89 g/mol
LogP1.48
Rot. Bonds8

About N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)

N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea) (PubChem CID 90692112) has the molecular formula C33H58N10O6 and a molecular weight of 690.89 g/mol. Its IUPAC name is N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea).

Molecular Properties

Compound NameN,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)
PubChem CID90692112
Molecular FormulaC33H58N10O6
Molecular Weight690.89 g/mol
Exact Mass690.45
IUPAC NameN,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)
SMILESCC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CCNC(=O)CC(=O)NCC
InChIInChI=1S/2C13H22N4O2.C7H14N2O2/c2*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;1-3-8-6(10)5-7(11)9-4-2/h2*8,11,14H,3-7H2,1-2H3,(H,15,18)(H2,16,17,19);3-5H2,1-2H3,(H,8,10)(H,9,11)
InChIKeyVVPFTGAIVGPURW-UHFFFAOYSA-N
XLogP1.48
TPSA222.72 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 51.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-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

Frequently Asked Questions

What is the IUPAC name of N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)?
The IUPAC name of N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea) (CID 90692112) is N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea).
What is the SMILES notation for N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)?
The canonical SMILES for N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea) is CC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CC1=CC(=O)NC(NC(=O)NC2(C)CCCCC2)N1.CCNC(=O)CC(=O)NCC.
What is the InChIKey of N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)?
The InChIKey is VVPFTGAIVGPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H22N4O2.C7H14N2O2/c2*1-9-8-10(18)15-11(14-9)16-12(19)17-13(2)6-4-3-5-7-13;1-3-8-6(10)5-7(11)9-4-2/h2*8,11,14H,3-7H2,1-2H3,(H,15,18)(H2,16,17,19);3-5H2,1-2H3,(H,8,10)(H,9,11).
What are the key properties of N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea)?
N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea) has a molecular weight of 690.89 g/mol, XLogP of 1.48, 8 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethylpropanediamide;bis(1-(1-methylcyclohexyl)-3-(4-methyl-6-oxo-2,3-dihydro-1H-pyrimidin-2-yl)urea) is sourced from PubChem (CID 90692112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).