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

C24H28N6O3 — CID 45281065

IUPACbenzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCN2CCN(c3ccccn3)CC2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C24H28N6O3/c31-23-26-21(27-24(32)33-19-20-7-2-1-3-8-20)10-14-30(23)13-6-12-28-15-17-29(18-16-28)22-9-4-5-11-25-22/h1-5,7-11,14H,6,12-13,15-19H2,(H,26,27,31,32)
InChIKeySUCBEKLZLCUFFN-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.60
Rot. Bonds8

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

benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate (PubChem CID 45281065) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate
PubChem CID45281065
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Namebenzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn(CCCN2CCN(c3ccccn3)CC2)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C24H28N6O3/c31-23-26-21(27-24(32)33-19-20-7-2-1-3-8-20)10-14-30(23)13-6-12-28-15-17-29(18-16-28)22-9-4-5-11-25-22/h1-5,7-11,14H,6,12-13,15-19H2,(H,26,27,31,32)
InChIKeySUCBEKLZLCUFFN-UHFFFAOYSA-N
XLogP2.60
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate (CID 45281065) is benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate is O=C(Nc1ccn(CCCN2CCN(c3ccccn3)CC2)c(=O)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate?
The InChIKey is SUCBEKLZLCUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c31-23-26-21(27-24(32)33-19-20-7-2-1-3-8-20)10-14-30(23)13-6-12-28-15-17-29(18-16-28)22-9-4-5-11-25-22/h1-5,7-11,14H,6,12-13,15-19H2,(H,26,27,31,32).
What are the key properties of benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate?
benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate has a molecular weight of 448.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 45281065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).