methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate

C22H27N3O2S — CID 24789261

IUPACmethyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCN1C(N(C)CCc2cccs2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H27N3O2S/c1-5-25-16(2)19(21(26)27-4)20(17-10-7-6-8-11-17)23-22(25)24(3)14-13-18-12-9-15-28-18/h6-12,15,20H,5,13-14H2,1-4H3/t20-/m0/s1
InChIKeyQXILAYFCODZUNQ-FQEVSTJZSA-N
MW397.54 g/mol
LogP4.10
Rot. Bonds6

About methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate

methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 24789261) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID24789261
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Namemethyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCN1C(N(C)CCc2cccs2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H27N3O2S/c1-5-25-16(2)19(21(26)27-4)20(17-10-7-6-8-11-17)23-22(25)24(3)14-13-18-12-9-15-28-18/h6-12,15,20H,5,13-14H2,1-4H3/t20-/m0/s1
InChIKeyQXILAYFCODZUNQ-FQEVSTJZSA-N
XLogP4.10
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester
CID 660234
methyl 5-(4-fluorophenyl)-7-methyl-3-oxo-2-(2-thienylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840865
(4R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-thiophen-2-yl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693567
methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693574
(4R,5R,6R)-1-ethyl-6-methyl-4-phenyl-2-(2-thiophen-2-ylethylamino)-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693592
2-Phenylethyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882086
benzyl 8-methyl-4-oxo-6-thien-2-yl-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4458744
methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16745569
Methyl 7-ethyl-5-(3-fluorophenyl)-3-({[2-(thiophen-2-YL)ethyl]carbamoyl}methyl)-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 46112166
ethyl (2Z)-7-methyl-2-[(5-methylthiophen-2-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 71698423
Methyl 2-ethyl-7-methyl-5-(4-(methylsulfanyl)phenyl)-3-oxo-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 3729685

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate (CID 24789261) is methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate is CCN1C(N(C)CCc2cccs2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is QXILAYFCODZUNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-5-25-16(2)19(21(26)27-4)20(17-10-7-6-8-11-17)23-22(25)24(3)14-13-18-12-9-15-28-18/h6-12,15,20H,5,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate?
methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-ethyl-6-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24789261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).