2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide

C17H22FN5O — CID 122141654

IUPAC2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)N(CC(=O)Nc1ccc(F)cc1)Cc1nccc(N)n1
InChIInChI=1S/C17H22FN5O/c1-17(2,3)23(10-15-20-9-8-14(19)22-15)11-16(24)21-13-6-4-12(18)5-7-13/h4-9H,10-11H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyJTORJSDJPCOBQO-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.44
Rot. Bonds5

About 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide

2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 122141654) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide
PubChem CID122141654
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)N(CC(=O)Nc1ccc(F)cc1)Cc1nccc(N)n1
InChIInChI=1S/C17H22FN5O/c1-17(2,3)23(10-15-20-9-8-14(19)22-15)11-16(24)21-13-6-4-12(18)5-7-13/h4-9H,10-11H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyJTORJSDJPCOBQO-UHFFFAOYSA-N
XLogP2.44
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide (CID 122141654) is 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide is CC(C)(C)N(CC(=O)Nc1ccc(F)cc1)Cc1nccc(N)n1.
What is the InChIKey of 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is JTORJSDJPCOBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-17(2,3)23(10-15-20-9-8-14(19)22-15)11-16(24)21-13-6-4-12(18)5-7-13/h4-9H,10-11H2,1-3H3,(H,21,24)(H2,19,20,22).
What are the key properties of 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide?
2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 331.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopyrimidin-2-yl)methyl-tert-butylamino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 122141654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).