N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine

C13H16BrN3S — CID 63989185

IUPACN-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1ccncn1
InChIInChI=1S/C13H16BrN3S/c1-2-6-16-12(11-5-7-15-9-17-11)8-10-3-4-13(14)18-10/h3-5,7,9,12,16H,2,6,8H2,1H3
InChIKeyPNMXFOIWVKSIIC-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.58
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine

N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine (PubChem CID 63989185) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine
PubChem CID63989185
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1ccncn1
InChIInChI=1S/C13H16BrN3S/c1-2-6-16-12(11-5-7-15-9-17-11)8-10-3-4-13(14)18-10/h3-5,7,9,12,16H,2,6,8H2,1H3
InChIKeyPNMXFOIWVKSIIC-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-1-pyrimidin-4-ylethane-1,2-diamine
CID 63986807
N-[2-(5-bromothiophen-2-yl)-1-(3-methoxy-4-pyridinyl)ethyl]propan-1-amine
CID 105065400
N-[2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 63990004
N-[2-(4-chlorophenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 63988984
4,4-dimethyl-N-propyl-1-pyrimidin-4-ylpentan-1-amine
CID 63988767
N-[2-(4-chloro-2-fluorophenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 114855708
N-[2-(5-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522487
N-[2-(5-ethyl-2-pyridinyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 79748221
N-[2-(5-bromothiophen-2-yl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62605837
N-[2-(5-bromothiophen-2-yl)-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107945453
5,5,5-trifluoro-N-propyl-1-pyrimidin-4-ylpentan-1-amine
CID 113327036
N-[2-(2-methoxy-5-methylphenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 63989184

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine (CID 63989185) is N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine is CCCNC(Cc1ccc(Br)s1)c1ccncn1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine?
The InChIKey is PNMXFOIWVKSIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-2-6-16-12(11-5-7-15-9-17-11)8-10-3-4-13(14)18-10/h3-5,7,9,12,16H,2,6,8H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine?
N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine has a molecular weight of 326.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)-1-pyrimidin-4-ylethyl]propan-1-amine is sourced from PubChem (CID 63989185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).