N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine

C13H16BrN3S — CID 115530960

IUPACN-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnc(C)n1)c1cscc1Br
InChIInChI=1S/C13H16BrN3S/c1-3-5-16-13(10-7-18-8-11(10)14)12-4-6-15-9(2)17-12/h4,6-8,13,16H,3,5H2,1-2H3
InChIKeyYZAORDIHARNEEZ-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.70
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine (PubChem CID 115530960) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
PubChem CID115530960
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnc(C)n1)c1cscc1Br
InChIInChI=1S/C13H16BrN3S/c1-3-5-16-13(10-7-18-8-11(10)14)12-4-6-15-9(2)17-12/h4,6-8,13,16H,3,5H2,1-2H3
InChIKeyYZAORDIHARNEEZ-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methyl-3-pyridinyl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 115531140
N-[(4-bromothiophen-3-yl)-(6-methoxypyridazin-3-yl)methyl]propan-1-amine
CID 103374783
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361
N-[(2-methylpyrimidin-4-yl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 113329640
N-[(2,6-difluoro-3-methylphenyl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 82803166
N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105166826
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105010839
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456
N-[(5-methyl-3-pyridinyl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 115530971
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine (CID 115530960) is N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine is CCCNC(c1ccnc(C)n1)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine?
The InChIKey is YZAORDIHARNEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-5-16-13(10-7-18-8-11(10)14)12-4-6-15-9(2)17-12/h4,6-8,13,16H,3,5H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine has a molecular weight of 326.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115530960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).