4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine

C13H17ClN4OS — CID 106042397

IUPAC4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NCCc2ccc(Cl)s2)nc(COC)n1
InChIInChI=1S/C13H17ClN4OS/c1-15-11-7-12(18-13(17-11)8-19-2)16-6-5-9-3-4-10(14)20-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyDGESJUIRPTXPGW-UHFFFAOYSA-N
MW312.83 g/mol
LogP3.03
Rot. Bonds7

About 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine

4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 106042397) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID106042397
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NCCc2ccc(Cl)s2)nc(COC)n1
InChIInChI=1S/C13H17ClN4OS/c1-15-11-7-12(18-13(17-11)8-19-2)16-6-5-9-3-4-10(14)20-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyDGESJUIRPTXPGW-UHFFFAOYSA-N
XLogP3.03
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine (CID 106042397) is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(NCCc2ccc(Cl)s2)nc(COC)n1.
What is the InChIKey of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is DGESJUIRPTXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-15-11-7-12(18-13(17-11)8-19-2)16-6-5-9-3-4-10(14)20-9/h3-4,7H,5-6,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine?
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 312.83 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 106042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).