2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C15H14F3N4O2P — CID 126546549

IUPAC2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2(c3ncccc3P)CCC2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N4O2P/c16-15(17,18)10-8(12(23)24)7-20-13(21-10)22-14(4-2-5-14)11-9(25)3-1-6-19-11/h1,3,6-7H,2,4-5,25H2,(H,23,24)(H,20,21,22)
InChIKeyMWWCDAFVOGGRQW-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.58
Rot. Bonds4

About 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 126546549) has the molecular formula C15H14F3N4O2P and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID126546549
Molecular FormulaC15H14F3N4O2P
Molecular Weight370.27 g/mol
Exact Mass370.08
IUPAC Name2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2(c3ncccc3P)CCC2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N4O2P/c16-15(17,18)10-8(12(23)24)7-20-13(21-10)22-14(4-2-5-14)11-9(25)3-1-6-19-11/h1,3,6-7H,2,4-5,25H2,(H,23,24)(H,20,21,22)
InChIKeyMWWCDAFVOGGRQW-UHFFFAOYSA-N
XLogP2.58
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 126546549) is 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NC2(c3ncccc3P)CCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is MWWCDAFVOGGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N4O2P/c16-15(17,18)10-8(12(23)24)7-20-13(21-10)22-14(4-2-5-14)11-9(25)3-1-6-19-11/h1,3,6-7H,2,4-5,25H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 370.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-phosphanyl-2-pyridinyl)cyclobutyl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 126546549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).