5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine

C19H17Cl2FN4O — CID 150652174

IUPAC5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@H](Oc1cncc(-c2cnc(N(C)C)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H17Cl2FN4O/c1-11(17-15(20)4-5-16(22)18(17)21)27-14-6-12(7-23-10-14)13-8-24-19(25-9-13)26(2)3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyJCCKMFUWIMHBHD-NSHDSACASA-N
MW407.28 g/mol
LogP5.19
Rot. Bonds5

About 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine

5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 150652174) has the molecular formula C19H17Cl2FN4O and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID150652174
Molecular FormulaC19H17Cl2FN4O
Molecular Weight407.28 g/mol
Exact Mass406.08
IUPAC Name5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@H](Oc1cncc(-c2cnc(N(C)C)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H17Cl2FN4O/c1-11(17-15(20)4-5-16(22)18(17)21)27-14-6-12(7-23-10-14)13-8-24-19(25-9-13)26(2)3/h4-11H,1-3H3/t11-/m0/s1
InChIKeyJCCKMFUWIMHBHD-NSHDSACASA-N
XLogP5.19
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
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-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine (CID 150652174) is 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine is C[C@H](Oc1cncc(-c2cnc(N(C)C)nc2)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is JCCKMFUWIMHBHD-NSHDSACASA-N. The full InChI is InChI=1S/C19H17Cl2FN4O/c1-11(17-15(20)4-5-16(22)18(17)21)27-14-6-12(7-23-10-14)13-8-24-19(25-9-13)26(2)3/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine?
5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 407.28 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 150652174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).