4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C18H22N4S — CID 9123142

IUPAC4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C18H22N4S/c1-4-11-22(12-5-2)17-15(13-19)16(20-18(21-17)23-3)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
InChIKeyUAADRCDASGTCAF-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.36
Rot. Bonds7

About 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 9123142) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID9123142
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C18H22N4S/c1-4-11-22(12-5-2)17-15(13-19)16(20-18(21-17)23-3)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3
InChIKeyUAADRCDASGTCAF-UHFFFAOYSA-N
XLogP4.36
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 9123142) is 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is UAADRCDASGTCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-4-11-22(12-5-2)17-15(13-19)16(20-18(21-17)23-3)14-9-7-6-8-10-14/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 326.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 9123142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).