4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine

C11H18BrN3 — CID 70922245

IUPAC4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine
SMILESNC1CCC(CC2C=CNC(Br)=N2)CC1
InChIInChI=1S/C11H18BrN3/c12-11-14-6-5-10(15-11)7-8-1-3-9(13)4-2-8/h5-6,8-10H,1-4,7,13H2,(H,14,15)
InChIKeyDTCRGWHAJNKCAB-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.13
Rot. Bonds2

About 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine

4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine (PubChem CID 70922245) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine
PubChem CID70922245
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine
SMILESNC1CCC(CC2C=CNC(Br)=N2)CC1
InChIInChI=1S/C11H18BrN3/c12-11-14-6-5-10(15-11)7-8-1-3-9(13)4-2-8/h5-6,8-10H,1-4,7,13H2,(H,14,15)
InChIKeyDTCRGWHAJNKCAB-UHFFFAOYSA-N
XLogP2.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine (CID 70922245) is 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine is NC1CCC(CC2C=CNC(Br)=N2)CC1.
What is the InChIKey of 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine?
The InChIKey is DTCRGWHAJNKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c12-11-14-6-5-10(15-11)7-8-1-3-9(13)4-2-8/h5-6,8-10H,1-4,7,13H2,(H,14,15).
What are the key properties of 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine?
4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-1,4-dihydropyrimidin-4-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 70922245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).