6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine

C11H21N5S — CID 80890553

IUPAC6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCN(CC)CCSc1cc(NC)nc(N)n1
InChIInChI=1S/C11H21N5S/c1-4-16(5-2)6-7-17-10-8-9(13-3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)
InChIKeyXHOLNDSJOSINKT-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.53
Rot. Bonds7

About 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine

6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80890553) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID80890553
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCCN(CC)CCSc1cc(NC)nc(N)n1
InChIInChI=1S/C11H21N5S/c1-4-16(5-2)6-7-17-10-8-9(13-3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)
InChIKeyXHOLNDSJOSINKT-UHFFFAOYSA-N
XLogP1.53
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine (CID 80890553) is 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine is CCN(CC)CCSc1cc(NC)nc(N)n1.
What is the InChIKey of 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is XHOLNDSJOSINKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-4-16(5-2)6-7-17-10-8-9(13-3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15).
What are the key properties of 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine?
6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 255.39 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethylsulfanyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80890553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).