4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid

C21H22N4O2 — CID 58930596

IUPAC4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)18-9-8-16(13-23-18)17-10-11-22-20(25-17)24-12-14-4-6-15(7-5-14)19(26)27/h4-11,13H,12H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyOXZJVSHKSKYFFF-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.15
Rot. Bonds5

About 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid

4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid (PubChem CID 58930596) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
PubChem CID58930596
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)18-9-8-16(13-23-18)17-10-11-22-20(25-17)24-12-14-4-6-15(7-5-14)19(26)27/h4-11,13H,12H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyOXZJVSHKSKYFFF-UHFFFAOYSA-N
XLogP4.15
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid (CID 58930596) is 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid is CC(C)(C)c1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid?
The InChIKey is OXZJVSHKSKYFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(2,3)18-9-8-16(13-23-18)17-10-11-22-20(25-17)24-12-14-4-6-15(7-5-14)19(26)27/h4-11,13H,12H2,1-3H3,(H,26,27)(H,22,24,25).
What are the key properties of 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid?
4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 58930596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).