ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

C16H20N2O2S — CID 3934007

IUPACethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-5-20-15(19)13-11(2)17-16(21-4)18(3)14(13)12-9-7-6-8-10-12/h6-10,14H,5H2,1-4H3
InChIKeyKSKFCUCXECAMKZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.23
Rot. Bonds3

About ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 3934007) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID3934007
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-5-20-15(19)13-11(2)17-16(21-4)18(3)14(13)12-9-7-6-8-10-12/h6-10,14H,5H2,1-4H3
InChIKeyKSKFCUCXECAMKZ-UHFFFAOYSA-N
XLogP3.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
2-((5-(Ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 657851
6-Methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
CID 10044215
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
isopropyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244762
isobutyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3245615
Ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 5183677
Ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14097255
(4S)-2-(allylamino)-1-(2-methoxyethyl)-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135616981
(4S)-1-benzyl-2-(isobutylamino)-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693561
(4S)-2-[3-(diethylamino)propylamino]-1-ethyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693568

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (CID 3934007) is ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N=C(SC)N(C)C1c1ccccc1.
What is the InChIKey of ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is KSKFCUCXECAMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-5-20-15(19)13-11(2)17-16(21-4)18(3)14(13)12-9-7-6-8-10-12/h6-10,14H,5H2,1-4H3.
What are the key properties of ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).