methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate

C17H22N4O2 — CID 112900626

IUPACmethyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCCCCN(C)c1ccnc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C17H22N4O2/c1-4-5-11-21(2)15-9-10-18-17(20-15)19-14-8-6-7-13(12-14)16(22)23-3/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20)
InChIKeyAIPSQGYXWXPKHS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112900626) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
PubChem CID112900626
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namemethyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCCCCN(C)c1ccnc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C17H22N4O2/c1-4-5-11-21(2)15-9-10-18-17(20-15)19-14-8-6-7-13(12-14)16(22)23-3/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20)
InChIKeyAIPSQGYXWXPKHS-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
methyl 3-[[2-[butyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109175597
methyl 3-[[4-[butyl(methyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109175534
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
4-N-butyl-2-N-(2,6-difluorophenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900671
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
4-N-butyl-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112900569
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate (CID 112900626) is methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate is CCCCN(C)c1ccnc(Nc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is AIPSQGYXWXPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-5-11-21(2)15-9-10-18-17(20-15)19-14-8-6-7-13(12-14)16(22)23-3/h6-10,12H,4-5,11H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112900626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).