methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C26H33N3O3S — CID 4660269

IUPACmethyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C26H33N3O3S/c1-4-29-15(2)21(23(30)32-3)22(28-25(29)33)19-5-7-20(8-6-19)27-24(31)26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,22H,4,9-14H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyIFAGFDGEXSYXRT-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.54
Rot. Bonds5

About methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4660269) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4660269
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Namemethyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C26H33N3O3S/c1-4-29-15(2)21(23(30)32-3)22(28-25(29)33)19-5-7-20(8-6-19)27-24(31)26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,22H,4,9-14H2,1-3H3,(H,27,31)(H,28,33)
InChIKeyIFAGFDGEXSYXRT-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518041
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 92517810
2-methoxyethyl (6R)-3-ethyl-4-methyl-6-[4-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7264200
methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518045
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
ethyl 6-[4-[(4-bromophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4005428
propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7271775
2-methoxyethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763333

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 4660269) is methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IFAGFDGEXSYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-4-29-15(2)21(23(30)32-3)22(28-25(29)33)19-5-7-20(8-6-19)27-24(31)26-12-16-9-17(13-26)11-18(10-16)14-26/h5-8,16-18,22H,4,9-14H2,1-3H3,(H,27,31)(H,28,33).
What are the key properties of methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 467.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(adamantane-1-carbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4660269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).