ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C19H25N5O3 — CID 109302013

IUPACethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-4-27-18(26)14-8-5-6-9-15(14)22-19-21-12-10-16(23-19)17(25)20-11-7-13-24(2)3/h5-6,8-10,12H,4,7,11,13H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyWPCMNDKGRNSOQR-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109302013) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109302013
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nameethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-4-27-18(26)14-8-5-6-9-15(14)22-19-21-12-10-16(23-19)17(25)20-11-7-13-24(2)3/h5-6,8-10,12H,4,7,11,13H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyWPCMNDKGRNSOQR-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301990
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314366
ethyl 2-[[4-(furan-2-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303578
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
N-[2-(dimethylamino)ethyl]-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109301340
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
N-[3-(dimethylamino)propyl]-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109301859
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
CID 109104386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109302013) is ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)NCCCN(C)C)n1.
What is the InChIKey of ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is WPCMNDKGRNSOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-27-18(26)14-8-5-6-9-15(14)22-19-21-12-10-16(23-19)17(25)20-11-7-13-24(2)3/h5-6,8-10,12H,4,7,11,13H2,1-3H3,(H,20,25)(H,21,22,23).
What are the key properties of ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).