3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid

C21H21FN4O2 — CID 70158222

IUPAC3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(F)cc1)c1ccnc(Nc2ccc(CN)cc2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(20(27)28)19(15-4-6-16(22)7-5-15)18-10-11-24-21(26-18)25-17-8-2-14(12-23)3-9-17/h2-11,13,19H,12,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyXXSKXHYBTBRKRG-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.67
Rot. Bonds7

About 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid

3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 70158222) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID70158222
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(F)cc1)c1ccnc(Nc2ccc(CN)cc2)n1
InChIInChI=1S/C21H21FN4O2/c1-13(20(27)28)19(15-4-6-16(22)7-5-15)18-10-11-24-21(26-18)25-17-8-2-14(12-23)3-9-17/h2-11,13,19H,12,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyXXSKXHYBTBRKRG-UHFFFAOYSA-N
XLogP3.67
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 70158222) is 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc(F)cc1)c1ccnc(Nc2ccc(CN)cc2)n1.
What is the InChIKey of 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is XXSKXHYBTBRKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13(20(27)28)19(15-4-6-16(22)7-5-15)18-10-11-24-21(26-18)25-17-8-2-14(12-23)3-9-17/h2-11,13,19H,12,23H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 380.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(aminomethyl)anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 70158222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).