ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C22H32N4O4 — CID 42756689

IUPACethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)NC(C)(C)C)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H32N4O4/c1-7-12-26-14(3)17(19(27)30-8-2)18(24-21(26)29)15-10-9-11-16(13-15)23-20(28)25-22(4,5)6/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,29)(H2,23,25,28)
InChIKeyOMNXQTQHNWCASL-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.92
Rot. Bonds6

About ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756689) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42756689
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nameethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)NC(C)(C)C)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C22H32N4O4/c1-7-12-26-14(3)17(19(27)30-8-2)18(24-21(26)29)15-10-9-11-16(13-15)23-20(28)25-22(4,5)6/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,29)(H2,23,25,28)
InChIKeyOMNXQTQHNWCASL-UHFFFAOYSA-N
XLogP3.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098814
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661589
ethyl (6R)-6-[3-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098830
ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098821
ethyl 4-methyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661114
2-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089
2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661262
methyl (6S)-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098883
2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3978255
2-methylpropyl (6R)-6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098850
ethyl 6-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661120
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756689) is ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)NC(C)(C)C)c2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OMNXQTQHNWCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-7-12-26-14(3)17(19(27)30-8-2)18(24-21(26)29)15-10-9-11-16(13-15)23-20(28)25-22(4,5)6/h9-11,13,18H,7-8,12H2,1-6H3,(H,24,29)(H2,23,25,28).
What are the key properties of ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).