N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine

C13H16ClN3S — CID 107360108

IUPACN-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncc(C)cn1)c1sccc1Cl
InChIInChI=1S/C13H16ClN3S/c1-3-5-15-11(12-10(14)4-6-18-12)13-16-7-9(2)8-17-13/h4,6-8,11,15H,3,5H2,1-2H3
InChIKeyCOSRAWWWHOHXKO-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.59
Rot. Bonds5

About N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine (PubChem CID 107360108) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
PubChem CID107360108
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncc(C)cn1)c1sccc1Cl
InChIInChI=1S/C13H16ClN3S/c1-3-5-15-11(12-10(14)4-6-18-12)13-16-7-9(2)8-17-13/h4,6-8,11,15H,3,5H2,1-2H3
InChIKeyCOSRAWWWHOHXKO-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorothiophen-2-yl)-N-methyl-1-(5-methylpyrimidin-2-yl)methanamine
CID 107360106
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(3-chlorothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 107360052
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107978081
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
CID 80529064
N-[(3-chlorothiophen-2-yl)-(3,5-dimethoxypyrazin-2-yl)methyl]propan-1-amine
CID 105031226
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine (CID 107360108) is N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine is CCCNC(c1ncc(C)cn1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine?
The InChIKey is COSRAWWWHOHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-3-5-15-11(12-10(14)4-6-18-12)13-16-7-9(2)8-17-13/h4,6-8,11,15H,3,5H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine has a molecular weight of 281.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).