pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate

C18H28N4O4 — CID 154138667

IUPACpentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
SMILESCCCCCOC(=O)c1cnc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O4/c1-2-3-4-9-26-17(23)15-14-19-18(22-7-12-25-13-8-22)20-16(15)21-5-10-24-11-6-21/h14H,2-13H2,1H3
InChIKeyWEKVFJIVPSULLD-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.50
Rot. Bonds7

About pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate

pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate (PubChem CID 154138667) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
PubChem CID154138667
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Namepentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
SMILESCCCCCOC(=O)c1cnc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O4/c1-2-3-4-9-26-17(23)15-14-19-18(22-7-12-25-13-8-22)20-16(15)21-5-10-24-11-6-21/h14H,2-13H2,1H3
InChIKeyWEKVFJIVPSULLD-UHFFFAOYSA-N
XLogP1.50
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
CID 154109144
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
2-morpholin-4-yl-4-pentylpyrimidine-5-carboxamide
CID 68789631
4-hexoxy-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80862100
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N'-methyloctanehydrazide
CID 5297351
heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 155678319
azepan-1-yl-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959621
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(methoxymethyl)-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 75538628
4-ethyl-2-morpholin-4-yl-N-[[(2R)-oxolan-2-yl]methyl]-N-propylpyrimidine-5-carboxamide
CID 92586912
butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
CID 153305749
ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232

Frequently Asked Questions

What is the IUPAC name of pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate (CID 154138667) is pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate is CCCCCOC(=O)c1cnc(N2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate?
The InChIKey is WEKVFJIVPSULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-2-3-4-9-26-17(23)15-14-19-18(22-7-12-25-13-8-22)20-16(15)21-5-10-24-11-6-21/h14H,2-13H2,1H3.
What are the key properties of pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate?
pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 154138667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).