ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate

C19H25N5O3 — CID 109344845

IUPACethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(NCCCN(C)C)ncn1
InChIInChI=1S/C19H25N5O3/c1-4-27-19(26)14-8-5-6-9-15(14)23-18(25)16-12-17(22-13-21-16)20-10-7-11-24(2)3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,23,25)(H,20,21,22)
InChIKeySMKHAZUAZDLAEW-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.27
Rot. Bonds9

About ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109344845) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109344845
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nameethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(NCCCN(C)C)ncn1
InChIInChI=1S/C19H25N5O3/c1-4-27-19(26)14-8-5-6-9-15(14)23-18(25)16-12-17(22-13-21-16)20-10-7-11-24(2)3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,23,25)(H,20,21,22)
InChIKeySMKHAZUAZDLAEW-UHFFFAOYSA-N
XLogP2.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350266
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291
N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344781
methyl 2-[[6-(2-methoxyethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109342870
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622
6-[3-(dimethylamino)propylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109344830
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112870680
ethyl 2-[(6-phenylmethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167835
N-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109344845) is ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(NCCCN(C)C)ncn1.
What is the InChIKey of ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is SMKHAZUAZDLAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-27-19(26)14-8-5-6-9-15(14)23-18(25)16-12-17(22-13-21-16)20-10-7-11-24(2)3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,23,25)(H,20,21,22).
What are the key properties of ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109344845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).