ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate

C19H26N4O2 — CID 112901242

IUPACethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCN(CCC)c1ccnc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C19H26N4O2/c1-4-13-23(14-5-2)17-11-12-20-19(22-17)21-16-9-7-15(8-10-16)18(24)25-6-3/h7-12H,4-6,13-14H2,1-3H3,(H,20,21,22)
InChIKeyYONUJYWUHZEKJT-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.02
Rot. Bonds9

About ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112901242) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112901242
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nameethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCN(CCC)c1ccnc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C19H26N4O2/c1-4-13-23(14-5-2)17-11-12-20-19(22-17)21-16-9-7-15(8-10-16)18(24)25-6-3/h7-12H,4-6,13-14H2,1-3H3,(H,20,21,22)
InChIKeyYONUJYWUHZEKJT-UHFFFAOYSA-N
XLogP4.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-methylphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901166
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
2-N-[4-(diethylamino)phenyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901225
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
ethyl 4-[[2-(dipropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109312955
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
2-N-(4-phenylmethoxyphenyl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901232
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate (CID 112901242) is ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate is CCCN(CCC)c1ccnc(Nc2ccc(C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YONUJYWUHZEKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-13-23(14-5-2)17-11-12-20-19(22-17)21-16-9-7-15(8-10-16)18(24)25-6-3/h7-12H,4-6,13-14H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 342.44 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112901242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).