1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione

C20H25N3O3 — CID 135220387

IUPAC1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione
SMILESC#Cc1ccccc1[C@@H](C)NCCCCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O3/c1-3-17-9-5-6-10-18(17)16(2)21-12-7-4-8-14-26-15-23-13-11-19(24)22-20(23)25/h1,5-6,9-11,13,16,21H,4,7-8,12,14-15H2,2H3,(H,22,24,25)/t16-/m1/s1
InChIKeyFSGIDGVLILCZJG-MRXNPFEDSA-N
MW355.44 g/mol
LogP2.01
Rot. Bonds10

About 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione

1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione (PubChem CID 135220387) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione
PubChem CID135220387
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione
SMILESC#Cc1ccccc1[C@@H](C)NCCCCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O3/c1-3-17-9-5-6-10-18(17)16(2)21-12-7-4-8-14-26-15-23-13-11-19(24)22-20(23)25/h1,5-6,9-11,13,16,21H,4,7-8,12,14-15H2,2H3,(H,22,24,25)/t16-/m1/s1
InChIKeyFSGIDGVLILCZJG-MRXNPFEDSA-N
XLogP2.01
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
CID 135219931
1-[3-[(2R)-2-(2-chlorophenyl)propyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218290
1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218183
1-(2-chloroethoxymethyl)pyrimidine-2,4-dione
CID 10104376
N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 141353229
1-[3-[2-[(1S)-1-phenylethyl]hydrazinyl]propyl]pyrimidine-2,4-dione
CID 142399923
1-[2-(tert-butylamino)ethyl]pyrimidine-2,4-dione
CID 62563033
3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]propane-1-sulfonamide
CID 44544760
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
1-(6-triphenylsilyloxyhexyl)pyrimidine-2,4-dione
CID 11655779
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione (CID 135220387) is 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione is C#Cc1ccccc1[C@@H](C)NCCCCCOCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione?
The InChIKey is FSGIDGVLILCZJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-17-9-5-6-10-18(17)16(2)21-12-7-4-8-14-26-15-23-13-11-19(24)22-20(23)25/h1,5-6,9-11,13,16,21H,4,7-8,12,14-15H2,2H3,(H,22,24,25)/t16-/m1/s1.
What are the key properties of 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione?
1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione has a molecular weight of 355.44 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1R)-1-(2-ethynylphenyl)ethyl]amino]pentoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135220387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).