propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O4 — CID 4264488

IUPACpropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1ccc(C2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyRBGXOWGOPHCTMM-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.74
Rot. Bonds7

About propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4264488) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4264488
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namepropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1ccc(C2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyRBGXOWGOPHCTMM-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-[4-(decanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663292
propan-2-yl 3,4-dimethyl-6-[4-(nonanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663294
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4282288
2-methoxyethyl (6R)-3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7416622
2-methoxyethyl 3,4-dimethyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5236100
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[4-(thiophene-2-carbonylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753501
propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661560

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 4264488) is propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCC(=O)Nc1ccc(C2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RBGXOWGOPHCTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(H,22,25)(H,23,27).
What are the key properties of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4264488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).