pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H27N3O2S — CID 3090145

IUPACpentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-12-24-18(23)16-13(2)20-19(25)21-17(16)14-8-10-15(11-9-14)22(3)4/h8-11,17H,5-7,12H2,1-4H3,(H2,20,21,25)
InChIKeyXBVJAWHDLVBLCT-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.28
Rot. Bonds7

About pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090145) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090145
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Namepentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N3O2S/c1-5-6-7-12-24-18(23)16-13(2)20-19(25)21-17(16)14-8-10-15(11-9-14)22(3)4/h8-11,17H,5-7,12H2,1-4H3,(H2,20,21,25)
InChIKeyXBVJAWHDLVBLCT-UHFFFAOYSA-N
XLogP3.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1048875
2-phenylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2848294
ethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973628
2-methoxyethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7817208
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
hexyl (4R)-4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452308
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
propan-2-yl (4S)-6-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27303653
2-ethylsulfanylethyl (4S)-4-[4-(diethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452256
tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7926902

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090145) is pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1.
What is the InChIKey of pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XBVJAWHDLVBLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-5-6-7-12-24-18(23)16-13(2)20-19(25)21-17(16)14-8-10-15(11-9-14)22(3)4/h8-11,17H,5-7,12H2,1-4H3,(H2,20,21,25).
What are the key properties of pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).