2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H31N3O3S — CID 7260725

IUPAC2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1cccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C22H31N3O3S/c1-6-7-11-18(26)23-17-10-8-9-16(12-17)20-19(21(27)28-13-14(2)3)15(4)25(5)22(29)24-20/h8-10,12,14,20H,6-7,11,13H2,1-5H3,(H,23,26)(H,24,29)/t20-/m1/s1
InChIKeyMXCIPPZXPHQPKB-HXUWFJFHSA-N
MW417.58 g/mol
LogP4.15
Rot. Bonds8

About 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7260725) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7260725
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1cccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)c1
InChIInChI=1S/C22H31N3O3S/c1-6-7-11-18(26)23-17-10-8-9-16(12-17)20-19(21(27)28-13-14(2)3)15(4)25(5)22(29)24-20/h8-10,12,14,20H,6-7,11,13H2,1-5H3,(H,23,26)(H,24,29)/t20-/m1/s1
InChIKeyMXCIPPZXPHQPKB-HXUWFJFHSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.15
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-methylpropyl 6-[3-(hexanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3885668
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4027356
2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763355
2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101689
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
2-methylpropyl 6-[4-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5154620
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763381
2-methylpropyl (6R)-3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92993246
2-methylpropyl 3-ethyl-4-methyl-6-[3-[(2-phenylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4285310
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
2-methylpropyl 6-[4-(butylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4656390

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7260725) is 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCCC(=O)Nc1cccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MXCIPPZXPHQPKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-7-11-18(26)23-17-10-8-9-16(12-17)20-19(21(27)28-13-14(2)3)15(4)25(5)22(29)24-20/h8-10,12,14,20H,6-7,11,13H2,1-5H3,(H,23,26)(H,24,29)/t20-/m1/s1.
What are the key properties of 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 417.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).