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

C24H33N3O3S — CID 3330443

IUPAC2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)C3CCCC3)cc2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C24H33N3O3S/c1-5-27-16(4)20(23(29)30-14-15(2)3)21(26-24(27)31)17-10-12-19(13-11-17)25-22(28)18-8-6-7-9-18/h10-13,15,18,21H,5-9,14H2,1-4H3,(H,25,28)(H,26,31)
InChIKeyCMWFXQYOSDKTEI-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.54
Rot. Bonds7

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

2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3330443) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3330443
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)C3CCCC3)cc2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C24H33N3O3S/c1-5-27-16(4)20(23(29)30-14-15(2)3)21(26-24(27)31)17-10-12-19(13-11-17)25-22(28)18-8-6-7-9-18/h10-13,15,18,21H,5-9,14H2,1-4H3,(H,25,28)(H,26,31)
InChIKeyCMWFXQYOSDKTEI-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763333
2-methylpropyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7331218
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
2-methylpropyl 3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4668124
2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297456
2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518008
2-methylpropyl 6-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4004758
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
2-methylpropyl 6-(3-aminophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5224455

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3330443) is 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)C3CCCC3)cc2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CMWFXQYOSDKTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-5-27-16(4)20(23(29)30-14-15(2)3)21(26-24(27)31)17-10-12-19(13-11-17)25-22(28)18-8-6-7-9-18/h10-13,15,18,21H,5-9,14H2,1-4H3,(H,25,28)(H,26,31).
What are the key properties of 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 443.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3330443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).