propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C18H20N4O2 — CID 110430937

IUPACpropyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C18H20N4O2/c1-4-9-24-18(23)13-5-7-14(8-6-13)22-17-15-10-11(2)19-16(15)20-12(3)21-17/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22)
InChIKeyJYXDGTQZBHPLMW-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.89
Rot. Bonds5

About propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 110430937) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID110430937
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namepropyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C18H20N4O2/c1-4-9-24-18(23)13-5-7-14(8-6-13)22-17-15-10-11(2)19-16(15)20-12(3)21-17/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22)
InChIKeyJYXDGTQZBHPLMW-UHFFFAOYSA-N
XLogP3.89
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
methyl 4-[(2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 35475308
N-(4-ethylphenyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430982
2,6-dimethyl-N-(4-piperidin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430903
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 110430937) is propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1.
What is the InChIKey of propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is JYXDGTQZBHPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-9-24-18(23)13-5-7-14(8-6-13)22-17-15-10-11(2)19-16(15)20-12(3)21-17/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,22).
What are the key properties of propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 324.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 110430937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).