1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H25N3O6 — CID 174061645

IUPAC1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OCOCc1ccc(N)cc1
InChIInChI=1S/C19H25N3O6/c1-12-8-22(19(24)21-18(12)23)17-7-15(16(28-17)10-25-2)27-11-26-9-13-3-5-14(20)6-4-13/h3-6,8,15-17H,7,9-11,20H2,1-2H3,(H,21,23,24)/t15?,16-,17-/m1/s1
InChIKeyOFVYGWIVXZFSSO-YJEKIOLLSA-N
MW391.42 g/mol
LogP0.92
Rot. Bonds8

About 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174061645) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174061645
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OCOCc1ccc(N)cc1
InChIInChI=1S/C19H25N3O6/c1-12-8-22(19(24)21-18(12)23)17-7-15(16(28-17)10-25-2)27-11-26-9-13-3-5-14(20)6-4-13/h3-6,8,15-17H,7,9-11,20H2,1-2H3,(H,21,23,24)/t15?,16-,17-/m1/s1
InChIKeyOFVYGWIVXZFSSO-YJEKIOLLSA-N
XLogP0.92
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
5-fluoro-1-[(2R,4S,5R)-5-(methoxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10833622
[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
CID 154975553
1-[(4R)-4-(aminomethoxy)-5-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170393529
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5S)-5-(methoxymethyl)-4-(methylideneamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 122535836
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 102099322

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174061645) is 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OCOCc1ccc(N)cc1.
What is the InChIKey of 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is OFVYGWIVXZFSSO-YJEKIOLLSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-12-8-22(19(24)21-18(12)23)17-7-15(16(28-17)10-25-2)27-11-26-9-13-3-5-14(20)6-4-13/h3-6,8,15-17H,7,9-11,20H2,1-2H3,(H,21,23,24)/t15?,16-,17-/m1/s1.
What are the key properties of 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 391.42 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-4-[(4-aminophenyl)methoxymethoxy]-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).