propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H36N4O4 — CID 3472820

IUPACpropan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccccc3CC)c2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C28H36N4O4/c1-6-8-16-32-19(5)24(26(33)36-18(3)4)25(31-28(32)35)21-13-11-14-22(17-21)29-27(34)30-23-15-10-9-12-20(23)7-2/h9-15,17-18,25H,6-8,16H2,1-5H3,(H,31,35)(H2,29,30,34)
InChIKeyOBLOYWMPUBELKG-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.99
Rot. Bonds9

About propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3472820) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3472820
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namepropan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccccc3CC)c2)C(C(=O)OC(C)C)=C1C
InChIInChI=1S/C28H36N4O4/c1-6-8-16-32-19(5)24(26(33)36-18(3)4)25(31-28(32)35)21-13-11-14-22(17-21)29-27(34)30-23-15-10-9-12-20(23)7-2/h9-15,17-18,25H,6-8,16H2,1-5H3,(H,31,35)(H2,29,30,34)
InChIKeyOBLOYWMPUBELKG-UHFFFAOYSA-N
XLogP5.99
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
propan-2-yl 3-butyl-6-[3-[(4-cyanophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660293
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
propan-2-yl 3-butyl-4-methyl-6-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 6110118
propan-2-yl 6-[4-[(2-bromophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661546
propan-2-yl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5032455
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)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098677

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3472820) is propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccccc3CC)c2)C(C(=O)OC(C)C)=C1C.
What is the InChIKey of propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OBLOYWMPUBELKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-6-8-16-32-19(5)24(26(33)36-18(3)4)25(31-28(32)35)21-13-11-14-22(17-21)29-27(34)30-23-15-10-9-12-20(23)7-2/h9-15,17-18,25H,6-8,16H2,1-5H3,(H,31,35)(H2,29,30,34).
What are the key properties of propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-butyl-6-[3-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3472820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).