5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine

C16H10BrCl2FN4 — CID 130288495

IUPAC5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESFc1cc(Cl)cnc1[C@@H](Nc1ncc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10BrCl2FN4/c17-10-6-22-16(23-7-10)24-14(9-1-3-11(18)4-2-9)15-13(20)5-12(19)8-21-15/h1-8,14H,(H,22,23,24)/t14-/m0/s1
InChIKeyDGQUGUUKZVVUFP-AWEZNQCLSA-N
MW428.09 g/mol
LogP5.28
Rot. Bonds4

About 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine

5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine (PubChem CID 130288495) has the molecular formula C16H10BrCl2FN4 and a molecular weight of 428.09 g/mol. Its IUPAC name is 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine
PubChem CID130288495
Molecular FormulaC16H10BrCl2FN4
Molecular Weight428.09 g/mol
Exact Mass425.94
IUPAC Name5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESFc1cc(Cl)cnc1[C@@H](Nc1ncc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H10BrCl2FN4/c17-10-6-22-16(23-7-10)24-14(9-1-3-11(18)4-2-9)15-13(20)5-12(19)8-21-15/h1-8,14H,(H,22,23,24)/t14-/m0/s1
InChIKeyDGQUGUUKZVVUFP-AWEZNQCLSA-N
XLogP5.28
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.09
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine (CID 130288495) is 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine is Fc1cc(Cl)cnc1[C@@H](Nc1ncc(Br)cn1)c1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is DGQUGUUKZVVUFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H10BrCl2FN4/c17-10-6-22-16(23-7-10)24-14(9-1-3-11(18)4-2-9)15-13(20)5-12(19)8-21-15/h1-8,14H,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine?
5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 428.09 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 130288495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).