benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide

C23H32N4O5 — CID 156868118

IUPACbenzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide
SMILESCCN(C=O)CCn1c(C2CCCN2C)nc(=O)c(O)c1C.O=COCc1ccccc1
InChIInChI=1S/C15H24N4O3.C8H8O2/c1-4-18(10-20)8-9-19-11(2)13(21)15(22)16-14(19)12-6-5-7-17(12)3;9-7-10-6-8-4-2-1-3-5-8/h10,12,21H,4-9H2,1-3H3;1-5,7H,6H2
InChIKeyHMLKYEGDNRQVNO-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.86
Rot. Bonds9

About benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide

benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide (PubChem CID 156868118) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide.

Molecular Properties

Compound Namebenzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide
PubChem CID156868118
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Namebenzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide
SMILESCCN(C=O)CCn1c(C2CCCN2C)nc(=O)c(O)c1C.O=COCc1ccccc1
InChIInChI=1S/C15H24N4O3.C8H8O2/c1-4-18(10-20)8-9-19-11(2)13(21)15(22)16-14(19)12-6-5-7-17(12)3;9-7-10-6-8-4-2-1-3-5-8/h10,12,21H,4-9H2,1-3H3;1-5,7H,6H2
InChIKeyHMLKYEGDNRQVNO-UHFFFAOYSA-N
XLogP1.86
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide?
The IUPAC name of benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide (CID 156868118) is benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide.
What is the SMILES notation for benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide?
The canonical SMILES for benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide is CCN(C=O)CCn1c(C2CCCN2C)nc(=O)c(O)c1C.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide?
The InChIKey is HMLKYEGDNRQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C8H8O2/c1-4-18(10-20)8-9-19-11(2)13(21)15(22)16-14(19)12-6-5-7-17(12)3;9-7-10-6-8-4-2-1-3-5-8/h10,12,21H,4-9H2,1-3H3;1-5,7H,6H2.
What are the key properties of benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide?
benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide has a molecular weight of 444.53 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;N-ethyl-N-[2-[5-hydroxy-6-methyl-2-(1-methylpyrrolidin-2-yl)-4-oxopyrimidin-1-yl]ethyl]formamide is sourced from PubChem (CID 156868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).