4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid

C19H21F2N3O3 — CID 121447103

IUPAC4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-24(8-2-3-17(25)26)18-14(20)9-13(10-15(18)21)19-22-7-6-16(23-19)27-11-12-4-5-12/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,25,26)
InChIKeyTXDAOEKRMSSSMT-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.51
Rot. Bonds9

About 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447103) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447103
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-24(8-2-3-17(25)26)18-14(20)9-13(10-15(18)21)19-22-7-6-16(23-19)27-11-12-4-5-12/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,25,26)
InChIKeyTXDAOEKRMSSSMT-UHFFFAOYSA-N
XLogP3.51
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447103) is 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2nccc(OCC3CC3)n2)cc1F.
What is the InChIKey of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is TXDAOEKRMSSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-24(8-2-3-17(25)26)18-14(20)9-13(10-15(18)21)19-22-7-6-16(23-19)27-11-12-4-5-12/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,25,26).
What are the key properties of 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(cyclopropylmethoxy)pyrimidin-2-yl]-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).