N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H16BrN3 — CID 120665870

IUPACN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESBrc1ccccc1[C@@H]1C[C@H]1NC1=NCCCN1
InChIInChI=1S/C13H16BrN3/c14-11-5-2-1-4-9(11)10-8-12(10)17-13-15-6-3-7-16-13/h1-2,4-5,10,12H,3,6-8H2,(H2,15,16,17)/t10-,12+/m0/s1
InChIKeyDGAHVMSYLHNEDK-CMPLNLGQSA-N
MW294.20 g/mol
LogP2.24
Rot. Bonds2

About N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 120665870) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID120665870
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESBrc1ccccc1[C@@H]1C[C@H]1NC1=NCCCN1
InChIInChI=1S/C13H16BrN3/c14-11-5-2-1-4-9(11)10-8-12(10)17-13-15-6-3-7-16-13/h1-2,4-5,10,12H,3,6-8H2,(H2,15,16,17)/t10-,12+/m0/s1
InChIKeyDGAHVMSYLHNEDK-CMPLNLGQSA-N
XLogP2.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 120665870) is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Brc1ccccc1[C@@H]1C[C@H]1NC1=NCCCN1.
What is the InChIKey of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is DGAHVMSYLHNEDK-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-11-5-2-1-4-9(11)10-8-12(10)17-13-15-6-3-7-16-13/h1-2,4-5,10,12H,3,6-8H2,(H2,15,16,17)/t10-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 294.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 120665870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).