methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O5S — CID 39902578

IUPACmethyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc([C@@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H29N3O5S/c1-5-23(6-2)16-9-7-15(8-10-16)19-18(20(25)29-4)14(3)24(21(26)22-19)17-11-12-30(27,28)13-17/h7-10,17,19H,5-6,11-13H2,1-4H3,(H,22,26)/t17-,19+/m1/s1
InChIKeyQIDYJQSQKNXSLJ-MJGOQNOKSA-N
MW435.55 g/mol
LogP2.23
Rot. Bonds6

About methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 39902578) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID39902578
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Namemethyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)c1ccc([C@@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C21H29N3O5S/c1-5-23(6-2)16-9-7-15(8-10-16)19-18(20(25)29-4)14(3)24(21(26)22-19)17-11-12-30(27,28)13-17/h7-10,17,19H,5-6,11-13H2,1-4H3,(H,22,26)/t17-,19+/m1/s1
InChIKeyQIDYJQSQKNXSLJ-MJGOQNOKSA-N
XLogP2.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914688
ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914682
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 8651102
methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 137175960
methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817255
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl 3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17475930
ethyl (6S)-3-cyclopropyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086174
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 39902578) is methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN(CC)c1ccc([C@@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QIDYJQSQKNXSLJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-23(6-2)16-9-7-15(8-10-16)19-18(20(25)29-4)14(3)24(21(26)22-19)17-11-12-30(27,28)13-17/h7-10,17,19H,5-6,11-13H2,1-4H3,(H,22,26)/t17-,19+/m1/s1.
What are the key properties of methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 39902578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).