benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate

C23H27N5O3 — CID 46903636

IUPACbenzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCN(CCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)CCc1ccccn1
InChIInChI=1S/C23H27N5O3/c1-27(16-11-20-10-5-6-13-24-20)14-7-15-28-17-12-21(25-22(28)29)26-23(30)31-18-19-8-3-2-4-9-19/h2-6,8-10,12-13,17H,7,11,14-16,18H2,1H3,(H,25,26,29,30)
InChIKeyGERPHUCIVOVVCX-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.95
Rot. Bonds10

About benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 46903636) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID46903636
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namebenzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCN(CCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)CCc1ccccn1
InChIInChI=1S/C23H27N5O3/c1-27(16-11-20-10-5-6-13-24-20)14-7-15-28-17-12-21(25-22(28)29)26-23(30)31-18-19-8-3-2-4-9-19/h2-6,8-10,12-13,17H,7,11,14-16,18H2,1H3,(H,25,26,29,30)
InChIKeyGERPHUCIVOVVCX-UHFFFAOYSA-N
XLogP2.95
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate (CID 46903636) is benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate is CN(CCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)CCc1ccccn1.
What is the InChIKey of benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is GERPHUCIVOVVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-27(16-11-20-10-5-6-13-24-20)14-7-15-28-17-12-21(25-22(28)29)26-23(30)31-18-19-8-3-2-4-9-19/h2-6,8-10,12-13,17H,7,11,14-16,18H2,1H3,(H,25,26,29,30).
What are the key properties of benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 46903636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).