6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C12H9Cl2F3N4 — CID 122440774

IUPAC6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@@H](Nc1cc(Cl)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N4/c1-6(12(15,16)17)18-10-5-9(14)20-11(21-10)7-3-2-4-8(13)19-7/h2-6H,1H3,(H,18,20,21)/t6-/m1/s1
InChIKeyUMHIXTOJEQEKPY-ZCFIWIBFSA-N
MW337.13 g/mol
LogP4.21
Rot. Bonds3

About 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 122440774) has the molecular formula C12H9Cl2F3N4 and a molecular weight of 337.13 g/mol. Its IUPAC name is 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
PubChem CID122440774
Molecular FormulaC12H9Cl2F3N4
Molecular Weight337.13 g/mol
Exact Mass336.02
IUPAC Name6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@@H](Nc1cc(Cl)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N4/c1-6(12(15,16)17)18-10-5-9(14)20-11(21-10)7-3-2-4-8(13)19-7/h2-6H,1H3,(H,18,20,21)/t6-/m1/s1
InChIKeyUMHIXTOJEQEKPY-ZCFIWIBFSA-N
XLogP4.21
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 122440774) is 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is C[C@@H](Nc1cc(Cl)nc(-c2cccc(Cl)n2)n1)C(F)(F)F.
What is the InChIKey of 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The InChIKey is UMHIXTOJEQEKPY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H9Cl2F3N4/c1-6(12(15,16)17)18-10-5-9(14)20-11(21-10)7-3-2-4-8(13)19-7/h2-6H,1H3,(H,18,20,21)/t6-/m1/s1.
What are the key properties of 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 337.13 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-chloro-2-pyridinyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 122440774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).