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

C27H28N4O3 — CID 45281061

IUPACbenzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@@H](NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-16-8-17-31-18-15-25(29-26(31)32)30-27(33)34-19-21-9-3-2-4-10-21/h2-7,9-15,18,20,28H,8,16-17,19H2,1H3,(H,29,30,32,33)/t20-/m1/s1
InChIKeyFSGOJWHSONTIFQ-HXUWFJFHSA-N
MW456.55 g/mol
LogP4.89
Rot. Bonds9

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

benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 45281061) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID45281061
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namebenzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESC[C@@H](NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc12
InChIInChI=1S/C27H28N4O3/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-16-8-17-31-18-15-25(29-26(31)32)30-27(33)34-19-21-9-3-2-4-10-21/h2-7,9-15,18,20,28H,8,16-17,19H2,1H3,(H,29,30,32,33)/t20-/m1/s1
InChIKeyFSGOJWHSONTIFQ-HXUWFJFHSA-N
XLogP4.89
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate (CID 45281061) is benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate is C[C@@H](NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1cccc2ccccc12.
What is the InChIKey of benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is FSGOJWHSONTIFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-16-8-17-31-18-15-25(29-26(31)32)30-27(33)34-19-21-9-3-2-4-10-21/h2-7,9-15,18,20,28H,8,16-17,19H2,1H3,(H,29,30,32,33)/t20-/m1/s1.
What are the key properties of benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 45281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).