propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C25H30N4O4S — CID 3602172

IUPACpropan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)Nc3ccccc3OC)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C25H30N4O4S/c1-6-29-16(4)21(23(30)33-15(2)3)22(28-25(29)34)17-11-13-18(14-12-17)26-24(31)27-19-9-7-8-10-20(19)32-5/h7-15,22H,6H2,1-5H3,(H,28,34)(H2,26,27,31)
InChIKeyKGBBEDRDZSDSFI-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.82
Rot. Bonds7

About propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3602172) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3602172
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Namepropan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)NC(c2ccc(NC(=O)Nc3ccccc3OC)cc2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C25H30N4O4S/c1-6-29-16(4)21(23(30)33-15(2)3)22(28-25(29)34)17-11-13-18(14-12-17)26-24(31)27-19-9-7-8-10-20(19)32-5/h7-15,22H,6H2,1-5H3,(H,28,34)(H2,26,27,31)
InChIKeyKGBBEDRDZSDSFI-UHFFFAOYSA-N
XLogP4.82
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518030
methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518045
propan-2-yl (6S)-3-ethyl-6-[4-[(2-methoxyacetyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7271775
2-methylpropyl 3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4668124
methyl (6S)-6-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518041
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 (6R)-3-ethyl-4-methyl-6-[4-[(2-phenoxyacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517793
2-methylpropyl (6S)-3-ethyl-6-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518008
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
2-methylpropyl 6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3535658
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
propan-2-yl 6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661546

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3602172) is propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)Nc3ccccc3OC)cc2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KGBBEDRDZSDSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-6-29-16(4)21(23(30)33-15(2)3)22(28-25(29)34)17-11-13-18(14-12-17)26-24(31)27-19-9-7-8-10-20(19)32-5/h7-15,22H,6H2,1-5H3,(H,28,34)(H2,26,27,31).
What are the key properties of propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethyl-6-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).