1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione

C21H24ClN3O3 — CID 136719796

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C/c1c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c1=O)C2
InChIInChI=1S/C21H24ClN3O3/c1-20(2)12-8-9-21(20,3)16(10-12)23-11-15-17(26)24-19(28)25(18(15)27)14-6-4-13(22)5-7-14/h4-7,11-12,16,27H,8-10H2,1-3H3,(H,24,26,28)/b23-11+/t12-,16-,21-/m0/s1
InChIKeyMUAZMTPBXKCVGT-NIOYEAJHSA-N
MW401.89 g/mol
LogP3.52
Rot. Bonds3

About 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione

1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 136719796) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione
PubChem CID136719796
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C/c1c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c1=O)C2
InChIInChI=1S/C21H24ClN3O3/c1-20(2)12-8-9-21(20,3)16(10-12)23-11-15-17(26)24-19(28)25(18(15)27)14-6-4-13(22)5-7-14/h4-7,11-12,16,27H,8-10H2,1-3H3,(H,24,26,28)/b23-11+/t12-,16-,21-/m0/s1
InChIKeyMUAZMTPBXKCVGT-NIOYEAJHSA-N
XLogP3.52
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(4-chlorophenyl)-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3736130
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]phenol
CID 137047925
1-(4-chlorophenyl)-6-hydroxy-5-(3-methoxypropyliminomethyl)pyrimidine-2,4-dione
CID 135628532
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-pyridin-2-yliminomethyl]pyrimidine-2,4-dione
CID 135607948
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]pyrimidine-2,4-dione
CID 2844600
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137069897
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135900854
1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione (CID 136719796) is 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C/c1c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c1=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is MUAZMTPBXKCVGT-NIOYEAJHSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-20(2)12-8-9-21(20,3)16(10-12)23-11-15-17(26)24-19(28)25(18(15)27)14-6-4-13(22)5-7-14/h4-7,11-12,16,27H,8-10H2,1-3H3,(H,24,26,28)/b23-11+/t12-,16-,21-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione?
1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 401.89 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 136719796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).