4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C19H16N4S — CID 20997564

IUPAC4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N(C)c2ccccc2)n1
InChIInChI=1S/C19H16N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3-12H,1-2H3
InChIKeyMTLVLAWQMGGIGX-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.51
Rot. Bonds4

About 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 20997564) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID20997564
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N(C)c2ccccc2)n1
InChIInChI=1S/C19H16N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3-12H,1-2H3
InChIKeyMTLVLAWQMGGIGX-UHFFFAOYSA-N
XLogP4.51
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 20997564) is 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c(C#N)c(N(C)c2ccccc2)n1.
What is the InChIKey of 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is MTLVLAWQMGGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-23(15-11-7-4-8-12-15)18-16(13-20)17(21-19(22-18)24-2)14-9-5-3-6-10-14/h3-12H,1-2H3.
What are the key properties of 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20997564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).