propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H30ClN3O3S — CID 92517791

IUPACpropan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)C(C)(C)CCl)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C22H30ClN3O3S/c1-7-26-14(4)17(19(27)29-13(2)3)18(25-21(26)30)15-8-10-16(11-9-15)24-20(28)22(5,6)12-23/h8-11,13,18H,7,12H2,1-6H3,(H,24,28)(H,25,30)/t18-/m0/s1
InChIKeyWOSVBMYHCUOICQ-SFHVURJKSA-N
MW452.02 g/mol
LogP4.37
Rot. Bonds7

About propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92517791) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID92517791
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Namepropan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2ccc(NC(=O)C(C)(C)CCl)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C22H30ClN3O3S/c1-7-26-14(4)17(19(27)29-13(2)3)18(25-21(26)30)15-8-10-16(11-9-15)24-20(28)22(5,6)12-23/h8-11,13,18H,7,12H2,1-6H3,(H,24,28)(H,25,30)/t18-/m0/s1
InChIKeyWOSVBMYHCUOICQ-SFHVURJKSA-N
XLogP4.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7271775
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518030
propan-2-yl (6R)-3-ethyl-4-methyl-6-[4-[(2-phenoxyacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517793
propan-2-yl (6S)-3-ethyl-4-methyl-6-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93054598
propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3602172
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
methyl (6S)-3-ethyl-4-methyl-2-sulfanylidene-6-[4-[[(3R)-3,5,5-trimethylhexanoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 92517810
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
2-methylpropyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7331218
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3330443

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92517791) is propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2ccc(NC(=O)C(C)(C)CCl)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WOSVBMYHCUOICQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-7-26-14(4)17(19(27)29-13(2)3)18(25-21(26)30)15-8-10-16(11-9-15)24-20(28)22(5,6)12-23/h8-11,13,18H,7,12H2,1-6H3,(H,24,28)(H,25,30)/t18-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.02 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92517791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).