N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine

C16H18N4S — CID 50968556

IUPACN-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine
SMILESCc1ccsc1CN(C)Cc1cccn1-c1ncccn1
InChIInChI=1S/C16H18N4S/c1-13-6-10-21-15(13)12-19(2)11-14-5-3-9-20(14)16-17-7-4-8-18-16/h3-10H,11-12H2,1-2H3
InChIKeyXWAHEUIHPAGPBG-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.27
Rot. Bonds5

About N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine

N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine (PubChem CID 50968556) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine
PubChem CID50968556
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine
SMILESCc1ccsc1CN(C)Cc1cccn1-c1ncccn1
InChIInChI=1S/C16H18N4S/c1-13-6-10-21-15(13)12-19(2)11-14-5-3-9-20(14)16-17-7-4-8-18-16/h3-10H,11-12H2,1-2H3
InChIKeyXWAHEUIHPAGPBG-UHFFFAOYSA-N
XLogP3.27
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]-N-[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
CID 138457524
1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 115199472
N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
CID 138457525
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
2-methoxy-N-[(4-methylphenyl)methyl]-N-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]ethanamine
CID 46997104
N,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 78848600
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 65056095
N,N'-dimethyl-N'-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252887
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]imidazolidin-2-one
CID 56809947
N-methyl-1-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 55488970
4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 117041305

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine?
The IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine (CID 50968556) is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine.
What is the SMILES notation for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine?
The canonical SMILES for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine is Cc1ccsc1CN(C)Cc1cccn1-c1ncccn1.
What is the InChIKey of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine?
The InChIKey is XWAHEUIHPAGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-13-6-10-21-15(13)12-19(2)11-14-5-3-9-20(14)16-17-7-4-8-18-16/h3-10H,11-12H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine?
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine has a molecular weight of 298.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(1-pyrimidin-2-ylpyrrol-2-yl)methanamine is sourced from PubChem (CID 50968556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).