methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H28N4O3S — CID 7413693

IUPACmethyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C20H28N4O3S/c1-5-7-11-21-19(26)22-15-10-8-9-14(12-15)17-16(18(25)27-4)13(3)24(6-2)20(28)23-17/h8-10,12,17H,5-7,11H2,1-4H3,(H,23,28)(H2,21,22,26)/t17-/m1/s1
InChIKeyALDOCGMZONOJJW-QGZVFWFLSA-N
MW404.54 g/mol
LogP3.31
Rot. Bonds7

About methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7413693) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7413693
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Namemethyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCNC(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C20H28N4O3S/c1-5-7-11-21-19(26)22-15-10-8-9-14(12-15)17-16(18(25)27-4)13(3)24(6-2)20(28)23-17/h8-10,12,17H,5-7,11H2,1-4H3,(H,23,28)(H2,21,22,26)/t17-/m1/s1
InChIKeyALDOCGMZONOJJW-QGZVFWFLSA-N
XLogP3.31
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6R)-3-ethyl-6-[3-[[(2S)-2-ethylhexanoyl]amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101712
methyl 3-ethyl-6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753556
methyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 46120233
methyl (6R)-3-ethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101715
methyl 3-ethyl-6-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5126096
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
ethyl 3-ethyl-4-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3902073
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297421
ethyl 6-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4237771
methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753539
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 7413693) is methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCCNC(=O)Nc1cccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ALDOCGMZONOJJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-5-7-11-21-19(26)22-15-10-8-9-14(12-15)17-16(18(25)27-4)13(3)24(6-2)20(28)23-17/h8-10,12,17H,5-7,11H2,1-4H3,(H,23,28)(H2,21,22,26)/t17-/m1/s1.
What are the key properties of methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[3-(butylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7413693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).