1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione

C18H21N3O4 — CID 938580

IUPAC1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/C[C@@H]3CCCO3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,23H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-/m0/s1
InChIKeyFNNIFSDDPODNIU-FVOVHSBVSA-N
MW343.38 g/mol
LogP1.45
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione

1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione (PubChem CID 938580) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
PubChem CID938580
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/C[C@@H]3CCCO3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,23H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-/m0/s1
InChIKeyFNNIFSDDPODNIU-FVOVHSBVSA-N
XLogP1.45
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-6-hydroxy-5-(oxolan-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 3755710
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 135895118
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136689624
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
3-[[(2R)-oxolan-2-yl]methyliminomethyl]-1H-indol-2-ol
CID 136783634
N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]propanamide
CID 1397890
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione (CID 938580) is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=N/C[C@@H]3CCCO3)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione?
The InChIKey is FNNIFSDDPODNIU-FVOVHSBVSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,23H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione?
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione has a molecular weight of 343.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 938580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).