5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine

C17H13Cl2FN4O — CID 138319691

IUPAC5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FN4O/c1-9(15-13(18)2-3-14(20)16(15)19)25-12-4-10(5-22-8-12)11-6-23-17(21)24-7-11/h2-9H,1H3,(H2,21,23,24)/t9-/m1/s1
InChIKeyATPYDXUUBCDYKQ-SECBINFHSA-N
MW379.22 g/mol
LogP4.71
Rot. Bonds4

About 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine

5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 138319691) has the molecular formula C17H13Cl2FN4O and a molecular weight of 379.22 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine
PubChem CID138319691
Molecular FormulaC17H13Cl2FN4O
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine
SMILESC[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FN4O/c1-9(15-13(18)2-3-14(20)16(15)19)25-12-4-10(5-22-8-12)11-6-23-17(21)24-7-11/h2-9H,1H3,(H2,21,23,24)/t9-/m1/s1
InChIKeyATPYDXUUBCDYKQ-SECBINFHSA-N
XLogP4.71
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine (CID 138319691) is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine is C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is ATPYDXUUBCDYKQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O/c1-9(15-13(18)2-3-14(20)16(15)19)25-12-4-10(5-22-8-12)11-6-23-17(21)24-7-11/h2-9H,1H3,(H2,21,23,24)/t9-/m1/s1.
What are the key properties of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine?
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 379.22 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 138319691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).