N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C26H33N3O4S — CID 43033624

IUPACN-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOCCCN1C(=S)NC(c2ccc(C)cc2)C(C(=O)Nc2cc(OC)ccc2OC)=C1C
InChIInChI=1S/C26H33N3O4S/c1-6-33-15-7-14-29-18(3)23(24(28-26(29)34)19-10-8-17(2)9-11-19)25(30)27-21-16-20(31-4)12-13-22(21)32-5/h8-13,16,24H,6-7,14-15H2,1-5H3,(H,27,30)(H,28,34)
InChIKeyVLWIDKGXYHUAPX-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.58
Rot. Bonds10

About N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 43033624) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID43033624
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOCCCN1C(=S)NC(c2ccc(C)cc2)C(C(=O)Nc2cc(OC)ccc2OC)=C1C
InChIInChI=1S/C26H33N3O4S/c1-6-33-15-7-14-29-18(3)23(24(28-26(29)34)19-10-8-17(2)9-11-19)25(30)27-21-16-20(31-4)12-13-22(21)32-5/h8-13,16,24H,6-7,14-15H2,1-5H3,(H,27,30)(H,28,34)
InChIKeyVLWIDKGXYHUAPX-UHFFFAOYSA-N
XLogP4.58
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502442
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158898
(4S)-N-(2,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158903
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994816
N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994792
ethyl (6S)-6-[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517911
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856460
(4R)-4-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132652
N-(2,5-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2975966
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840401

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 43033624) is N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCOCCCN1C(=S)NC(c2ccc(C)cc2)C(C(=O)Nc2cc(OC)ccc2OC)=C1C.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is VLWIDKGXYHUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-6-33-15-7-14-29-18(3)23(24(28-26(29)34)19-10-8-17(2)9-11-19)25(30)27-21-16-20(31-4)12-13-22(21)32-5/h8-13,16,24H,6-7,14-15H2,1-5H3,(H,27,30)(H,28,34).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 43033624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).