methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate

C17H21ClN4O2 — CID 112864253

IUPACmethyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCN(C)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H21ClN4O2/c1-4-5-8-22(2)16-10-15(19-11-20-16)21-14-9-12(17(23)24-3)6-7-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20,21)
InChIKeyBAENWVDTSGOZKZ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.90
Rot. Bonds7

About methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate

methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate (PubChem CID 112864253) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
PubChem CID112864253
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Namemethyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
SMILESCCCCN(C)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H21ClN4O2/c1-4-5-8-22(2)16-10-15(19-11-20-16)21-14-9-12(17(23)24-3)6-7-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20,21)
InChIKeyBAENWVDTSGOZKZ-UHFFFAOYSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728
methyl 3-[[4-[butyl(methyl)amino]pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109217873
4-N-butyl-6-N-(2,6-dichlorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864278
methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866870
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858153
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864218
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate (CID 112864253) is methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate is CCCCN(C)c1cc(Nc2cc(C(=O)OC)ccc2Cl)ncn1.
What is the InChIKey of methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
The InChIKey is BAENWVDTSGOZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-4-5-8-22(2)16-10-15(19-11-20-16)21-14-9-12(17(23)24-3)6-7-13(14)18/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate?
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate has a molecular weight of 348.83 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 112864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).