N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine

C14H13BrClN3 — CID 115568435

IUPACN-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESClc1ccc(-c2ncc(CNC3CC3)cn2)cc1Br
InChIInChI=1S/C14H13BrClN3/c15-12-5-10(1-4-13(12)16)14-18-7-9(8-19-14)6-17-11-2-3-11/h1,4-5,7-8,11,17H,2-3,6H2
InChIKeyMJNPDXFTDKLMKC-UHFFFAOYSA-N
MW338.64 g/mol
LogP3.81
Rot. Bonds4

About N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine

N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine (PubChem CID 115568435) has the molecular formula C14H13BrClN3 and a molecular weight of 338.64 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
PubChem CID115568435
Molecular FormulaC14H13BrClN3
Molecular Weight338.64 g/mol
Exact Mass337.00
IUPAC NameN-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESClc1ccc(-c2ncc(CNC3CC3)cn2)cc1Br
InChIInChI=1S/C14H13BrClN3/c15-12-5-10(1-4-13(12)16)14-18-7-9(8-19-14)6-17-11-2-3-11/h1,4-5,7-8,11,17H,2-3,6H2
InChIKeyMJNPDXFTDKLMKC-UHFFFAOYSA-N
XLogP3.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]-N-methylmethanamine
CID 113337352
N-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]cyclopropanamine
CID 62756229
N-[[2-[(3,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]cyclopropanamine
CID 62757509
N-[[2-(2-bromo-5-fluorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 107924211
N-[[2-(3-methoxyphenyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 62755519
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515
N-[[6-(4-bromo-3-fluorophenoxy)-5-chloro-3-pyridinyl]methyl]cyclopropanamine
CID 65201433
N-[(5-bromo-2-chlorophenyl)methyl]cyclobutanamine
CID 103793012
N-[(3,4-dichlorophenyl)methyl]cyclooctanamine;hydrochloride
CID 17331622
[4-[(3-bromo-4-chlorophenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 83232075
1-[2-(3-bromo-4-methylphenyl)pyrimidin-5-yl]-N-methylmethanamine
CID 107915562

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine (CID 115568435) is N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine is Clc1ccc(-c2ncc(CNC3CC3)cn2)cc1Br.
What is the InChIKey of N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine?
The InChIKey is MJNPDXFTDKLMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3/c15-12-5-10(1-4-13(12)16)14-18-7-9(8-19-14)6-17-11-2-3-11/h1,4-5,7-8,11,17H,2-3,6H2.
What are the key properties of N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine?
N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine has a molecular weight of 338.64 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 115568435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).