2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid

C14H18F3N3O3 — CID 167983403

IUPAC2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC(OC2CCCC2)C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C14H18F3N3O3/c1-8-10(12(21)22)6-18-13(20-8)19-7-11(14(15,16)17)23-9-4-2-3-5-9/h6,9,11H,2-5,7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZEIXVMGVSOQYDN-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid

2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 167983403) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID167983403
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCC(OC2CCCC2)C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C14H18F3N3O3/c1-8-10(12(21)22)6-18-13(20-8)19-7-11(14(15,16)17)23-9-4-2-3-5-9/h6,9,11H,2-5,7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyZEIXVMGVSOQYDN-UHFFFAOYSA-N
XLogP2.79
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid (CID 167983403) is 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCC(OC2CCCC2)C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is ZEIXVMGVSOQYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-8-10(12(21)22)6-18-13(20-8)19-7-11(14(15,16)17)23-9-4-2-3-5-9/h6,9,11H,2-5,7H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid?
2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3,3,3-trifluoropropyl)amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167983403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).