methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate

C16H20N4O2 — CID 112855585

IUPACmethyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-8-6-5-7-12(13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyCIUQQNJNPAEYLQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112855585) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112855585
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-8-6-5-7-12(13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyCIUQQNJNPAEYLQ-UHFFFAOYSA-N
XLogP3.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
4-N-butan-2-yl-6-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112855546
methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
CID 112933965
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate (CID 112855585) is methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate is CCC(C)Nc1cc(Nc2ccccc2C(=O)OC)ncn1.
What is the InChIKey of methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CIUQQNJNPAEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-8-6-5-7-12(13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112855585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).