4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C14H20BrN3 — CID 80671545

IUPAC4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESBrCCC1CCCCN1c1ncnc2c1CCC2
InChIInChI=1S/C14H20BrN3/c15-8-7-11-4-1-2-9-18(11)14-12-5-3-6-13(12)16-10-17-14/h10-11H,1-9H2
InChIKeyNCBXBICONHLJQB-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.11
Rot. Bonds3

About 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 80671545) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID80671545
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESBrCCC1CCCCN1c1ncnc2c1CCC2
InChIInChI=1S/C14H20BrN3/c15-8-7-11-4-1-2-9-18(11)14-12-5-3-6-13(12)16-10-17-14/h10-11H,1-9H2
InChIKeyNCBXBICONHLJQB-UHFFFAOYSA-N
XLogP3.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80667841
3-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 62833346
N-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 62831889
4-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 56778077
2-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126924991
4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 80671765
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
4-(4-chloropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63388917
[4-methyl-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-2-yl]methanamine
CID 103442231
3-bromo-2-[2-(2-bromoethyl)piperidin-1-yl]pyridine
CID 80662154
1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)morpholin-3-yl]-N-methylmethanamine
CID 83105634
4-(3-bromopyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80669009

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 80671545) is 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is BrCCC1CCCCN1c1ncnc2c1CCC2.
What is the InChIKey of 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is NCBXBICONHLJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c15-8-7-11-4-1-2-9-18(11)14-12-5-3-6-13(12)16-10-17-14/h10-11H,1-9H2.
What are the key properties of 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 310.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 80671545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).