4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine

C20H17Cl2F2N5 — CID 11373950

IUPAC4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@@H]1CN(c2ncccc2F)CCN1c1nc(Cl)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2F2N5/c1-12-11-28(19-16(24)3-2-6-25-19)7-8-29(12)20-26-17(10-18(22)27-20)13-4-5-15(23)14(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyLFRCGJQGKINKOS-GFCCVEGCSA-N
MW436.29 g/mol
LogP4.84
Rot. Bonds3

About 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine

4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine (PubChem CID 11373950) has the molecular formula C20H17Cl2F2N5 and a molecular weight of 436.29 g/mol. Its IUPAC name is 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
PubChem CID11373950
Molecular FormulaC20H17Cl2F2N5
Molecular Weight436.29 g/mol
Exact Mass435.08
IUPAC Name4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@@H]1CN(c2ncccc2F)CCN1c1nc(Cl)cc(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H17Cl2F2N5/c1-12-11-28(19-16(24)3-2-6-25-19)7-8-29(12)20-26-17(10-18(22)27-20)13-4-5-15(23)14(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyLFRCGJQGKINKOS-GFCCVEGCSA-N
XLogP4.84
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine (CID 11373950) is 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine is C[C@@H]1CN(c2ncccc2F)CCN1c1nc(Cl)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The InChIKey is LFRCGJQGKINKOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17Cl2F2N5/c1-12-11-28(19-16(24)3-2-6-25-19)7-8-29(12)20-26-17(10-18(22)27-20)13-4-5-15(23)14(21)9-13/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1.
What are the key properties of 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine has a molecular weight of 436.29 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-chloro-4-fluorophenyl)-2-[(2R)-4-(3-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 11373950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).