4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C18H20BrFN4 — CID 171701475

IUPAC4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFc1c(Br)cccc1CN1CCN(c2ncnc3c2CCC3)CC1
InChIInChI=1S/C18H20BrFN4/c19-15-5-1-3-13(17(15)20)11-23-7-9-24(10-8-23)18-14-4-2-6-16(14)21-12-22-18/h1,3,5,12H,2,4,6-11H2
InChIKeyPLVFRTVYECOWHE-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.19
Rot. Bonds3

About 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 171701475) has the molecular formula C18H20BrFN4 and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID171701475
Molecular FormulaC18H20BrFN4
Molecular Weight391.29 g/mol
Exact Mass390.09
IUPAC Name4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESFc1c(Br)cccc1CN1CCN(c2ncnc3c2CCC3)CC1
InChIInChI=1S/C18H20BrFN4/c19-15-5-1-3-13(17(15)20)11-23-7-9-24(10-8-23)18-14-4-2-6-16(14)21-12-22-18/h1,3,5,12H,2,4,6-11H2
InChIKeyPLVFRTVYECOWHE-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 3766637
CID 3766637
CID 89446782
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CID 118471375
CID 118471375
CID 1068009
CID 1068009
CID 90166012
CID 90166012
CID 118471194
CID 118471194
CID 3065777
CID 3065777
CID 3066131
CID 3066131
CID 53318897
CID 53318897
CID 154717722
CID 154717722
CID 20960641
CID 20960641
CID 20960708
CID 20960708

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 171701475) is 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Fc1c(Br)cccc1CN1CCN(c2ncnc3c2CCC3)CC1.
What is the InChIKey of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is PLVFRTVYECOWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4/c19-15-5-1-3-13(17(15)20)11-23-7-9-24(10-8-23)18-14-4-2-6-16(14)21-12-22-18/h1,3,5,12H,2,4,6-11H2.
What are the key properties of 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 391.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 171701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).