benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate

C26H31N5O4 — CID 46903634

IUPACbenzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCOc1ccc(N2CCN(CCCn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC2)cc1
InChIInChI=1S/C26H31N5O4/c1-34-23-10-8-22(9-11-23)30-18-16-29(17-19-30)13-5-14-31-15-12-24(27-25(31)32)28-26(33)35-20-21-6-3-2-4-7-21/h2-4,6-12,15H,5,13-14,16-20H2,1H3,(H,27,28,32,33)
InChIKeyKJOWRWBUBCDHHO-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.21
Rot. Bonds9

About benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 46903634) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID46903634
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Namebenzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCOc1ccc(N2CCN(CCCn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC2)cc1
InChIInChI=1S/C26H31N5O4/c1-34-23-10-8-22(9-11-23)30-18-16-29(17-19-30)13-5-14-31-15-12-24(27-25(31)32)28-26(33)35-20-21-6-3-2-4-7-21/h2-4,6-12,15H,5,13-14,16-20H2,1H3,(H,27,28,32,33)
InChIKeyKJOWRWBUBCDHHO-UHFFFAOYSA-N
XLogP3.21
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate (CID 46903634) is benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate is COc1ccc(N2CCN(CCCn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC2)cc1.
What is the InChIKey of benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is KJOWRWBUBCDHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-34-23-10-8-22(9-11-23)30-18-16-29(17-19-30)13-5-14-31-15-12-24(27-25(31)32)28-26(33)35-20-21-6-3-2-4-7-21/h2-4,6-12,15H,5,13-14,16-20H2,1H3,(H,27,28,32,33).
What are the key properties of benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate?
benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 477.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 46903634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).