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

C12H16BrN3 — CID 80667841

IUPAC4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESBrCC1CCCN1c1ncnc2c1CCC2
InChIInChI=1S/C12H16BrN3/c13-7-9-3-2-6-16(9)12-10-4-1-5-11(10)14-8-15-12/h8-9H,1-7H2
InChIKeyXQTGLIGFIYSZGC-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.33
Rot. Bonds2

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

4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 80667841) has the molecular formula C12H16BrN3 and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID80667841
Molecular FormulaC12H16BrN3
Molecular Weight282.18 g/mol
Exact Mass281.05
IUPAC Name4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESBrCC1CCCN1c1ncnc2c1CCC2
InChIInChI=1S/C12H16BrN3/c13-7-9-3-2-6-16(9)12-10-4-1-5-11(10)14-8-15-12/h8-9H,1-7H2
InChIKeyXQTGLIGFIYSZGC-UHFFFAOYSA-N
XLogP2.33
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.33
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-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80671545
3-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 62833346
4-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 56778077
N-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 62831889
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-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
2-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926318
[4-methyl-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-2-yl]methanamine
CID 103442231
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
[4-methoxy-1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-2-yl]methanamine
CID 115963930
4-(4-chloropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63388917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 80667841) is 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is BrCC1CCCN1c1ncnc2c1CCC2.
What is the InChIKey of 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is XQTGLIGFIYSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c13-7-9-3-2-6-16(9)12-10-4-1-5-11(10)14-8-15-12/h8-9H,1-7H2.
What are the key properties of 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 282.18 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 80667841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).