methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate

C21H21ClN4O2 — CID 112893102

IUPACmethyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCN(Cc1ccccc1)c1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-3-26(14-15-7-5-4-6-8-15)21-23-12-11-19(25-21)24-18-13-16(20(27)28-2)9-10-17(18)22/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyIOCWZSQUIOMBPH-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.69
Rot. Bonds7

About methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate

methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate (PubChem CID 112893102) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
PubChem CID112893102
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Namemethyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCN(Cc1ccccc1)c1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1
InChIInChI=1S/C21H21ClN4O2/c1-3-26(14-15-7-5-4-6-8-15)21-23-12-11-19(25-21)24-18-13-16(20(27)28-2)9-10-17(18)22/h4-13H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyIOCWZSQUIOMBPH-UHFFFAOYSA-N
XLogP4.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112900117
methyl 3-[[2-(benzylcarbamoyl)-4-pyridinyl]amino]-4-chlorobenzoate
CID 109209727
2-N-benzyl-2-N-ethyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112893092
methyl 4-chloro-3-[[2-(diethylamino)pyridine-4-carbonyl]amino]benzoate
CID 109174778
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate (CID 112893102) is methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate is CCN(Cc1ccccc1)c1nccc(Nc2cc(C(=O)OC)ccc2Cl)n1.
What is the InChIKey of methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The InChIKey is IOCWZSQUIOMBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-26(14-15-7-5-4-6-8-15)21-23-12-11-19(25-21)24-18-13-16(20(27)28-2)9-10-17(18)22/h4-13H,3,14H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate has a molecular weight of 396.88 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 112893102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).