N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide

C18H23N5O2 — CID 135465299

IUPACN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
SMILESCCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)CC)cc1
InChIInChI=1S/C18H23N5O2/c1-5-16(24)22-18(23-17-19-12(3)11-13(4)20-17)21-14-7-9-15(10-8-14)25-6-2/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23,24)
InChIKeyXKKOQVLDGBQQIA-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.12
Rot. Bonds5

About N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide (PubChem CID 135465299) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
PubChem CID135465299
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
SMILESCCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)CC)cc1
InChIInChI=1S/C18H23N5O2/c1-5-16(24)22-18(23-17-19-12(3)11-13(4)20-17)21-14-7-9-15(10-8-14)25-6-2/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23,24)
InChIKeyXKKOQVLDGBQQIA-UHFFFAOYSA-N
XLogP3.12
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135516398
(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide
CID 135960927
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
N-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 135487585
1-(3-chlorophenyl)-3-[(Z)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]urea
CID 135512957
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135478200
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2,2-dimethylpropanamide
CID 135437322
N-[4-[[2-(4-ethoxyanilino)acetyl]amino]phenyl]propanamide
CID 54811266
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
CID 135500429
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(2-ethoxyphenyl)carbamimidoyl]benzamide
CID 135992391

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide?
The IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide (CID 135465299) is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide.
What is the SMILES notation for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide?
The canonical SMILES for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide is CCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)CC)cc1.
What is the InChIKey of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide?
The InChIKey is XKKOQVLDGBQQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-5-16(24)22-18(23-17-19-12(3)11-13(4)20-17)21-14-7-9-15(10-8-14)25-6-2/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23,24).
What are the key properties of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide?
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide has a molecular weight of 341.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide is sourced from PubChem (CID 135465299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).