benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate

C22H25N5O3 — CID 46903639

IUPACbenzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCNCCc2ccccn2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C22H25N5O3/c28-21-25-20(26-22(29)30-17-18-7-2-1-3-8-18)11-16-27(21)15-6-12-23-14-10-19-9-4-5-13-24-19/h1-5,7-9,11,13,16,23H,6,10,12,14-15,17H2,(H,25,26,28,29)
InChIKeyPEIZWBGKFNKPFC-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.61
Rot. Bonds10

About benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate

benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate (PubChem CID 46903639) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate
PubChem CID46903639
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namebenzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCNCCc2ccccn2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C22H25N5O3/c28-21-25-20(26-22(29)30-17-18-7-2-1-3-8-18)11-16-27(21)15-6-12-23-14-10-19-9-4-5-13-24-19/h1-5,7-9,11,13,16,23H,6,10,12,14-15,17H2,(H,25,26,28,29)
InChIKeyPEIZWBGKFNKPFC-UHFFFAOYSA-N
XLogP2.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate (CID 46903639) is benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate is O=C(Nc1ccn(CCCNCCc2ccccn2)c(=O)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate?
The InChIKey is PEIZWBGKFNKPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-21-25-20(26-22(29)30-17-18-7-2-1-3-8-18)11-16-27(21)15-6-12-23-14-10-19-9-4-5-13-24-19/h1-5,7-9,11,13,16,23H,6,10,12,14-15,17H2,(H,25,26,28,29).
What are the key properties of benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate?
benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[3-(2-pyridin-2-ylethylamino)propyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 46903639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).