2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

C17H19N3OS — CID 87023821

IUPAC2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2ccccc2OC(C)C)n1
InChIInChI=1S/C17H19N3OS/c1-11(2)21-16-8-6-5-7-14(16)10-22-17-15(9-18)12(3)19-13(4)20-17/h5-8,11H,10H2,1-4H3
InChIKeyXJGKIJREUPKBDP-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.04
Rot. Bonds5

About 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile

2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 87023821) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID87023821
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCc2ccccc2OC(C)C)n1
InChIInChI=1S/C17H19N3OS/c1-11(2)21-16-8-6-5-7-14(16)10-22-17-15(9-18)12(3)19-13(4)20-17/h5-8,11H,10H2,1-4H3
InChIKeyXJGKIJREUPKBDP-UHFFFAOYSA-N
XLogP4.04
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 24631102
2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 33228179
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55530904
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
CID 33227519
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350
2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55531425
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 33229043
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile (CID 87023821) is 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCc2ccccc2OC(C)C)n1.
What is the InChIKey of 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is XJGKIJREUPKBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11(2)21-16-8-6-5-7-14(16)10-22-17-15(9-18)12(3)19-13(4)20-17/h5-8,11H,10H2,1-4H3.
What are the key properties of 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile?
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 313.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 87023821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).