methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate

C16H20N4O2 — CID 112899747

IUPACmethyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C16H20N4O2/c1-16(2,3)20-13-9-10-17-15(19-13)18-12-7-5-11(6-8-12)14(21)22-4/h5-10H,1-4H3,(H2,17,18,19,20)
InChIKeyIKTBLNUBAKABQY-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.22
Rot. Bonds4

About methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112899747) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112899747
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(NC(C)(C)C)n2)cc1
InChIInChI=1S/C16H20N4O2/c1-16(2,3)20-13-9-10-17-15(19-13)18-12-7-5-11(6-8-12)14(21)22-4/h5-10H,1-4H3,(H2,17,18,19,20)
InChIKeyIKTBLNUBAKABQY-UHFFFAOYSA-N
XLogP3.22
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate (CID 112899747) is methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(NC(C)(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is IKTBLNUBAKABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2,3)20-13-9-10-17-15(19-13)18-12-7-5-11(6-8-12)14(21)22-4/h5-10H,1-4H3,(H2,17,18,19,20).
What are the key properties of methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112899747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).