2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine

C20H19ClFN5 — CID 56676128

IUPAC2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine
SMILESFc1cc(Cl)ccc1C(c1cccnc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClFN5/c21-16-4-5-17(18(22)13-16)19(15-3-1-6-23-14-15)26-9-11-27(12-10-26)20-24-7-2-8-25-20/h1-8,13-14,19H,9-12H2
InChIKeyYCQPCBFJPLNTKD-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine

2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine (PubChem CID 56676128) has the molecular formula C20H19ClFN5 and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine
PubChem CID56676128
Molecular FormulaC20H19ClFN5
Molecular Weight383.86 g/mol
Exact Mass383.13
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine
SMILESFc1cc(Cl)ccc1C(c1cccnc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClFN5/c21-16-4-5-17(18(22)13-16)19(15-3-1-6-23-14-15)26-9-11-27(12-10-26)20-24-7-2-8-25-20/h1-8,13-14,19H,9-12H2
InChIKeyYCQPCBFJPLNTKD-UHFFFAOYSA-N
XLogP3.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56668892
4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672635
N-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-1-(5-fluoropyrimidin-2-yl)piperidin-4-amine
CID 56658791
3-[chloro-(4-chloro-2-fluorophenyl)methyl]pyridine
CID 121014902
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 56658787
(5-chloro-2-fluorophenyl)-pyridin-3-ylmethanamine
CID 114885982
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
N-(1-pyridin-3-ylethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675618
1-(3,5-dichlorophenyl)-4-(1-pyridin-3-ylethyl)piperazine
CID 110452631
7-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 675468
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine (CID 56676128) is 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine is Fc1cc(Cl)ccc1C(c1cccnc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine?
The InChIKey is YCQPCBFJPLNTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5/c21-16-4-5-17(18(22)13-16)19(15-3-1-6-23-14-15)26-9-11-27(12-10-26)20-24-7-2-8-25-20/h1-8,13-14,19H,9-12H2.
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine?
2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine has a molecular weight of 383.86 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 56676128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).