3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile

C12H12N4S — CID 114552910

IUPAC3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ncccn2)sc(C#N)c1N
InChIInChI=1S/C12H12N4S/c1-2-4-8-10(14)9(7-13)17-11(8)12-15-5-3-6-16-12/h3,5-6H,2,4,14H2,1H3
InChIKeyMPTMSDXUFNIRMJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile

3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile (PubChem CID 114552910) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
PubChem CID114552910
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ncccn2)sc(C#N)c1N
InChIInChI=1S/C12H12N4S/c1-2-4-8-10(14)9(7-13)17-11(8)12-15-5-3-6-16-12/h3,5-6H,2,4,14H2,1H3
InChIKeyMPTMSDXUFNIRMJ-UHFFFAOYSA-N
XLogP2.61
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile
CID 79412475
3-amino-5-(2,4-dimethylphenyl)-4-propylthiophene-2-carbonitrile
CID 79413049
3-amino-5-(3-chloro-2-fluorophenyl)-4-propylthiophene-2-carbonitrile
CID 81262905
3-amino-4-phenyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
CID 114552908
3-amino-5-(2-methyl-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79412233
3-amino-5-(4-chloro-3-fluorophenyl)-4-propylthiophene-2-carbonitrile
CID 107993002
3-amino-5-(2-chloro-6-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79412232
3-amino-5-(2-fluoro-4-nitrophenyl)-4-propylthiophene-2-carbonitrile
CID 79411782
4-amino-6-methyl-5-propylpyridine-3-carbonitrile
CID 170229484
3-amino-5-(2-chlorofuran-3-yl)-4-ethylthiophene-2-carbonitrile
CID 106689566
3-amino-5-(3-chlorothiophen-2-yl)-4-ethylthiophene-2-carbonitrile
CID 80642157

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile (CID 114552910) is 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile is CCCc1c(-c2ncccn2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile?
The InChIKey is MPTMSDXUFNIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-2-4-8-10(14)9(7-13)17-11(8)12-15-5-3-6-16-12/h3,5-6H,2,4,14H2,1H3.
What are the key properties of 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile?
3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile is sourced from PubChem (CID 114552910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).