N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine

C15H12ClF5N4O2 — CID 170730973

IUPACN-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine
SMILESCC(F)(F)c1nc(Nc2cc(Cl)ncc2OC(F)(F)F)cc(OC2CC2)n1
InChIInChI=1S/C15H12ClF5N4O2/c1-14(17,18)13-24-11(5-12(25-13)26-7-2-3-7)23-8-4-10(16)22-6-9(8)27-15(19,20)21/h4-7H,2-3H2,1H3,(H,22,23,24,25)
InChIKeyFSNLVOTUAGSKBB-UHFFFAOYSA-N
MW410.73 g/mol
LogP4.82
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine

N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine (PubChem CID 170730973) has the molecular formula C15H12ClF5N4O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine
PubChem CID170730973
Molecular FormulaC15H12ClF5N4O2
Molecular Weight410.73 g/mol
Exact Mass410.06
IUPAC NameN-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine
SMILESCC(F)(F)c1nc(Nc2cc(Cl)ncc2OC(F)(F)F)cc(OC2CC2)n1
InChIInChI=1S/C15H12ClF5N4O2/c1-14(17,18)13-24-11(5-12(25-13)26-7-2-3-7)23-8-4-10(16)22-6-9(8)27-15(19,20)21/h4-7H,2-3H2,1H3,(H,22,23,24,25)
InChIKeyFSNLVOTUAGSKBB-UHFFFAOYSA-N
XLogP4.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine (CID 170730973) is N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine is CC(F)(F)c1nc(Nc2cc(Cl)ncc2OC(F)(F)F)cc(OC2CC2)n1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine?
The InChIKey is FSNLVOTUAGSKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF5N4O2/c1-14(17,18)13-24-11(5-12(25-13)26-7-2-3-7)23-8-4-10(16)22-6-9(8)27-15(19,20)21/h4-7H,2-3H2,1H3,(H,22,23,24,25).
What are the key properties of N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine has a molecular weight of 410.73 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethoxy)-4-pyridinyl]-6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 170730973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).