4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

C13H18N4S — CID 80855068

IUPAC4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nccc(NCc2cscc2C)n1
InChIInChI=1S/C13H18N4S/c1-3-5-14-13-15-6-4-12(17-13)16-7-11-9-18-8-10(11)2/h4,6,8-9H,3,5,7H2,1-2H3,(H2,14,15,16,17)
InChIKeySCGPNXFHZZBGIU-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.28
Rot. Bonds6

About 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80855068) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
PubChem CID80855068
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nccc(NCc2cscc2C)n1
InChIInChI=1S/C13H18N4S/c1-3-5-14-13-15-6-4-12(17-13)16-7-11-9-18-8-10(11)2/h4,6,8-9H,3,5,7H2,1-2H3,(H2,14,15,16,17)
InChIKeySCGPNXFHZZBGIU-UHFFFAOYSA-N
XLogP3.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-2,4-diamine
CID 80851768
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80807385
4-N-[(3-methylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80854631
2-N-butyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112883006
2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80942411
4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80852357
N-[(4-methylthiophen-3-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112638234
2-N-ethyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 80790438
8-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylimidazo[1,2-a]pyrazine-6,8-diamine
CID 80838502
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
2-[[2-(propylamino)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 106436437
4-N-(5-aminopentyl)-2-N-propylpyrimidine-2,4-diamine
CID 175183922

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (CID 80855068) is 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is CCCNc1nccc(NCc2cscc2C)n1.
What is the InChIKey of 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is SCGPNXFHZZBGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-5-14-13-15-6-4-12(17-13)16-7-11-9-18-8-10(11)2/h4,6,8-9H,3,5,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 262.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80855068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).