5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione

C17H21ClN2O2 — CID 44586294

IUPAC5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione
SMILESCCCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21ClN2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-20-12-15(18)16(21)19-17(20)22/h7-10,12H,2-6,11H2,1H3,(H,19,21,22)
InChIKeyFPQNNGRMQUCKJS-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.36
Rot. Bonds7

About 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione

5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 44586294) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID44586294
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione
SMILESCCCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H21ClN2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-20-12-15(18)16(21)19-17(20)22/h7-10,12H,2-6,11H2,1H3,(H,19,21,22)
InChIKeyFPQNNGRMQUCKJS-UHFFFAOYSA-N
XLogP3.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
CID 937941
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
6-Chloro-3-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2143092
Aryl bispyrimidine
CID 2815029
1-Benzyluracil
CID 237962
6-Amino-1-benzyluracil
CID 250746
6-[2-(4-ethylphenyl)ethylamino]-1H-pyrimidine-2,4-dione
CID 146025749
Stk169393
CID 319814
5-methyl-1-(2-methylbenzyl)-2,4(1H,3H)-pyrimidinedione
CID 736451
1-Benzyl-5-fluoropyrimidine-2,4(1h,3h)-dione
CID 563429
2,4-dioxo-N-[2-(4-phenylphenyl)ethyl]pyrimidine-1-carboxamide
CID 162656500
Stk640482
CID 256117

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione (CID 44586294) is 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione is CCCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is FPQNNGRMQUCKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-20-12-15(18)16(21)19-17(20)22/h7-10,12H,2-6,11H2,1H3,(H,19,21,22).
What are the key properties of 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione?
5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 320.82 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-hexylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 44586294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).