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

C21H23N5O3 — CID 45281055

IUPACbenzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCNCc2ccccn2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C21H23N5O3/c27-20-24-19(25-21(28)29-16-17-7-2-1-3-8-17)10-14-26(20)13-6-11-22-15-18-9-4-5-12-23-18/h1-5,7-10,12,14,22H,6,11,13,15-16H2,(H,24,25,27,28)
InChIKeySVZQBHVULHVJTA-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.57
Rot. Bonds9

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

benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate (PubChem CID 45281055) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate
PubChem CID45281055
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namebenzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCNCc2ccccn2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C21H23N5O3/c27-20-24-19(25-21(28)29-16-17-7-2-1-3-8-17)10-14-26(20)13-6-11-22-15-18-9-4-5-12-23-18/h1-5,7-10,12,14,22H,6,11,13,15-16H2,(H,24,25,27,28)
InChIKeySVZQBHVULHVJTA-UHFFFAOYSA-N
XLogP2.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.57
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-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate (CID 45281055) is benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate is O=C(Nc1ccn(CCCNCc2ccccn2)c(=O)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate?
The InChIKey is SVZQBHVULHVJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-20-24-19(25-21(28)29-16-17-7-2-1-3-8-17)10-14-26(20)13-6-11-22-15-18-9-4-5-12-23-18/h1-5,7-10,12,14,22H,6,11,13,15-16H2,(H,24,25,27,28).
What are the key properties of benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate?
benzyl N-[2-oxo-1-[3-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate has a molecular weight of 393.45 g/mol, XLogP of 2.57, 9 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-(pyridin-2-ylmethylamino)propyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 45281055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).