2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine

C12H16N4S — CID 80942307

IUPAC2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(NCc2cscc2C)n1
InChIInChI=1S/C12H16N4S/c1-3-11-15-10(13)4-12(16-11)14-5-9-7-17-6-8(9)2/h4,6-7H,3,5H2,1-2H3,(H3,13,14,15,16)
InChIKeyKJUQEJDXIOEMAB-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.60
Rot. Bonds4

About 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine

2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 80942307) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID80942307
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(NCc2cscc2C)n1
InChIInChI=1S/C12H16N4S/c1-3-11-15-10(13)4-12(16-11)14-5-9-7-17-6-8(9)2/h4,6-7H,3,5H2,1-2H3,(H3,13,14,15,16)
InChIKeyKJUQEJDXIOEMAB-UHFFFAOYSA-N
XLogP2.60
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-methylthiophen-3-yl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80950406
2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80942411
2-ethyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-4,6-diamine
CID 80934774
4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80852357
2-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80941605
2-ethyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 80934420
2-ethyl-6-N,5-dimethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine
CID 80992974
4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-2,4-diamine
CID 80851768
2-ethyl-4-N-octylpyrimidine-4,6-diamine
CID 113336788
2-ethyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 80935409
2-chloro-6-[(4-methylthiophen-3-yl)methylamino]pyridine-4-carbonitrile
CID 83076516
4-N-[(2-ethylphenyl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80949951

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine (CID 80942307) is 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine is CCc1nc(N)cc(NCc2cscc2C)n1.
What is the InChIKey of 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is KJUQEJDXIOEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-11-15-10(13)4-12(16-11)14-5-9-7-17-6-8(9)2/h4,6-7H,3,5H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine?
2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 248.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80942307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).