1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid

C24H34N4O5 — CID 21076918

IUPAC1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid
SMILESCC(C)C(NCCCNC(=O)OC(C)(C)C)c1ncc(C(=O)O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H34N4O5/c1-16(2)19(25-12-9-13-26-23(32)33-24(3,4)5)20-27-14-18(22(30)31)21(29)28(20)15-17-10-7-6-8-11-17/h6-8,10-11,14,16,19,25H,9,12-13,15H2,1-5H3,(H,26,32)(H,30,31)
InChIKeyIRQZOQDRFWCIJZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.19
Rot. Bonds10

About 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid

1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid (PubChem CID 21076918) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid
PubChem CID21076918
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid
SMILESCC(C)C(NCCCNC(=O)OC(C)(C)C)c1ncc(C(=O)O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H34N4O5/c1-16(2)19(25-12-9-13-26-23(32)33-24(3,4)5)20-27-14-18(22(30)31)21(29)28(20)15-17-10-7-6-8-11-17/h6-8,10-11,14,16,19,25H,9,12-13,15H2,1-5H3,(H,26,32)(H,30,31)
InChIKeyIRQZOQDRFWCIJZ-UHFFFAOYSA-N
XLogP3.19
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
CID 69074256
tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
CID 68900170
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-[[(6-benzyl-3-chloro-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)-cyclobutylmethyl]amino]propyl]carbamate
CID 68974314
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[(1S)-2-methyl-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propyl]carbamate
CID 57222911
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate
CID 69371451
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid (CID 21076918) is 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid is CC(C)C(NCCCNC(=O)OC(C)(C)C)c1ncc(C(=O)O)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is IRQZOQDRFWCIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-16(2)19(25-12-9-13-26-23(32)33-24(3,4)5)20-27-14-18(22(30)31)21(29)28(20)15-17-10-7-6-8-11-17/h6-8,10-11,14,16,19,25H,9,12-13,15H2,1-5H3,(H,26,32)(H,30,31).
What are the key properties of 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid?
1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 21076918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).