6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione

C18H21N3O4 — CID 933886

IUPAC6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14,23H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t14-/m0/s1
InChIKeyDPLWRRXMEQZMKD-BXUJETTOSA-N
MW343.38 g/mol
LogP1.53
Rot. Bonds4

About 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione

6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 933886) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID933886
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14,23H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t14-/m0/s1
InChIKeyDPLWRRXMEQZMKD-BXUJETTOSA-N
XLogP1.53
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 ≤ 51.53
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-benzyl-6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 937936
1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136689624
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 938580
1-(3,4-dimethylphenyl)-6-hydroxy-5-(oxolan-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 3755710
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
6-hydroxy-1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 136897085
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 4270289
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3795366
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]pyrimidine-2,4-dione
CID 135398901
2-[(E)-1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]guanidine
CID 135717373

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 933886) is 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione is C/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is DPLWRRXMEQZMKD-BXUJETTOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14,23H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t14-/m0/s1.
What are the key properties of 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione?
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 343.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 933886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).