propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate

C18H23N5O2 — CID 2926873

IUPACpropan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate
SMILESCc1cc(C)nc(N=C(N)Nc2ccc(CC(=O)OC(C)C)cc2)n1
InChIInChI=1S/C18H23N5O2/c1-11(2)25-16(24)10-14-5-7-15(8-6-14)22-17(19)23-18-20-12(3)9-13(4)21-18/h5-9,11H,10H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyOHBHFJWVCSTFER-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.65
Rot. Bonds5

About propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate

propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate (PubChem CID 2926873) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate
PubChem CID2926873
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namepropan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate
SMILESCc1cc(C)nc(N=C(N)Nc2ccc(CC(=O)OC(C)C)cc2)n1
InChIInChI=1S/C18H23N5O2/c1-11(2)25-16(24)10-14-5-7-15(8-6-14)22-17(19)23-18-20-12(3)9-13(4)21-18/h5-9,11H,10H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyOHBHFJWVCSTFER-UHFFFAOYSA-N
XLogP2.65
TPSA102.49 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 ≤ 52.65
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

N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-sulfamoylphenyl)guanidine
CID 2873992
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-ethylphenyl)guanidine
CID 2886994
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
CID 111037110
propan-2-yl N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]carbamate
CID 55057847
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611118
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-fluoro-4-pentoxyphenyl)guanidine
CID 11551941
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-methoxy-4-phenylphenyl)guanidine
CID 11537543
1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11638181
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate (CID 2926873) is propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate is Cc1cc(C)nc(N=C(N)Nc2ccc(CC(=O)OC(C)C)cc2)n1.
What is the InChIKey of propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate?
The InChIKey is OHBHFJWVCSTFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)25-16(24)10-14-5-7-15(8-6-14)22-17(19)23-18-20-12(3)9-13(4)21-18/h5-9,11H,10H2,1-4H3,(H3,19,20,21,22,23).
What are the key properties of propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate?
propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate has a molecular weight of 341.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate is sourced from PubChem (CID 2926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).