methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C21H21ClN4O2 — CID 112928800

IUPACmethyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccccc1)c1cc(C)nc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-26(16-8-6-5-7-9-16)19-12-14(2)23-21(25-19)24-18-13-15(20(27)28-3)10-11-17(18)22/h5-13H,4H2,1-3H3,(H,23,24,25)
InChIKeyOGBKTXJZBKBTCW-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.13
Rot. Bonds6

About methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112928800) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112928800
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namemethyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCN(c1ccccc1)c1cc(C)nc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-26(16-8-6-5-7-9-16)19-12-14(2)23-21(25-19)24-18-13-15(20(27)28-3)10-11-17(18)22/h5-13H,4H2,1-3H3,(H,23,24,25)
InChIKeyOGBKTXJZBKBTCW-UHFFFAOYSA-N
XLogP5.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-ethyl-2-N-(2-methoxyphenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112928779
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
2-N-(2-ethoxyphenyl)-4-N-ethyl-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112928782
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112932104
4-N-ethyl-6-methyl-4-N-phenyl-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112928811
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
methyl 2-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902927
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112928800) is methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is CCN(c1ccccc1)c1cc(C)nc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is OGBKTXJZBKBTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-26(16-8-6-5-7-9-16)19-12-14(2)23-21(25-19)24-18-13-15(20(27)28-3)10-11-17(18)22/h5-13H,4H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 396.88 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112928800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).