4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine

C13H19N5S — CID 80852357

IUPAC4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCc2cscc2C)nc(N)n1
InChIInChI=1S/C13H19N5S/c1-3-4-15-11-5-12(18-13(14)17-11)16-6-10-8-19-7-9(10)2/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyXUIBAAGIWFARJB-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.86
Rot. Bonds6

About 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine

4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine (PubChem CID 80852357) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
PubChem CID80852357
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCc2cscc2C)nc(N)n1
InChIInChI=1S/C13H19N5S/c1-3-4-15-11-5-12(18-13(14)17-11)16-6-10-8-19-7-9(10)2/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17,18)
InChIKeyXUIBAAGIWFARJB-UHFFFAOYSA-N
XLogP2.86
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80942411
4-N-[(4-methylthiophen-3-yl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80950406
4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80842748
2-ethyl-4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-4,6-diamine
CID 80942307
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80807651
4-N-[(4-methylthiophen-3-yl)methyl]pyrimidine-2,4-diamine
CID 80851768
4-N-[(4-methylthiophen-3-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80855068
6-N-methyl-4-N-propylpyrimidine-2,4,6-triamine
CID 80766256
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
4-N-[(5-chlorothiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80836366
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80814394
4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-2,4,6-triamine
CID 80791556

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine (CID 80852357) is 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine is CCCNc1cc(NCc2cscc2C)nc(N)n1.
What is the InChIKey of 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
The InChIKey is XUIBAAGIWFARJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-3-4-15-11-5-12(18-13(14)17-11)16-6-10-8-19-7-9(10)2/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine?
4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine has a molecular weight of 277.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methylthiophen-3-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80852357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).