2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile

C18H21N3O2S — CID 55531425

IUPAC2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCCCOc1ccc(OCCSc2nc(C)nc(C)c2C#N)cc1
InChIInChI=1S/C18H21N3O2S/c1-4-9-22-15-5-7-16(8-6-15)23-10-11-24-18-17(12-19)13(2)20-14(3)21-18/h5-8H,4,9-11H2,1-3H3
InChIKeyBEMBHDNPVXLWEX-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.93
Rot. Bonds8

About 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile

2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 55531425) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID55531425
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCCCOc1ccc(OCCSc2nc(C)nc(C)c2C#N)cc1
InChIInChI=1S/C18H21N3O2S/c1-4-9-22-15-5-7-16(8-6-15)23-10-11-24-18-17(12-19)13(2)20-14(3)21-18/h5-8H,4,9-11H2,1-3H3
InChIKeyBEMBHDNPVXLWEX-UHFFFAOYSA-N
XLogP3.93
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 33228179
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810
4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
CID 33227519
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55530904
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 87023821
ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709805
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
carbanide;4-(4-ethoxyphenyl)-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile;uranium(2+)
CID 169151932

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile (CID 55531425) is 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile is CCCOc1ccc(OCCSc2nc(C)nc(C)c2C#N)cc1.
What is the InChIKey of 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is BEMBHDNPVXLWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-9-22-15-5-7-16(8-6-15)23-10-11-24-18-17(12-19)13(2)20-14(3)21-18/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 343.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 55531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).