methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate

C16H20N4O2 — CID 112855586

IUPACmethyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-7-5-6-12(8-13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyNKVBDGGBGJUFFO-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112855586) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112855586
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCC(C)Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1
InChIInChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-7-5-6-12(8-13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyNKVBDGGBGJUFFO-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

Analyze methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109152090
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate (CID 112855586) is methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate is CCC(C)Nc1cc(Nc2cccc(C(=O)OC)c2)ncn1.
What is the InChIKey of methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is NKVBDGGBGJUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-11(2)19-14-9-15(18-10-17-14)20-13-7-5-6-12(8-13)16(21)22-3/h5-11H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[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 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112855586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).