1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione

C19H22Cl2N4O3 — CID 4569071

IUPAC1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESO=c1c(/C=N/c2cccnc2Cl)c(O)n(CCCCl)c(=O)n1C1CCCCC1
InChIInChI=1S/C19H22Cl2N4O3/c20-9-5-11-24-17(26)14(12-23-15-8-4-10-22-16(15)21)18(27)25(19(24)28)13-6-2-1-3-7-13/h4,8,10,12-13,26H,1-3,5-7,9,11H2/b23-12+
InChIKeyOZSOPTYEKOVXAU-FSJBWODESA-N
MW425.32 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione

1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 4569071) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione
PubChem CID4569071
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Name1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESO=c1c(/C=N/c2cccnc2Cl)c(O)n(CCCCl)c(=O)n1C1CCCCC1
InChIInChI=1S/C19H22Cl2N4O3/c20-9-5-11-24-17(26)14(12-23-15-8-4-10-22-16(15)21)18(27)25(19(24)28)13-6-2-1-3-7-13/h4,8,10,12-13,26H,1-3,5-7,9,11H2/b23-12+
InChIKeyOZSOPTYEKOVXAU-FSJBWODESA-N
XLogP3.65
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 4569071) is 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione is O=c1c(/C=N/c2cccnc2Cl)c(O)n(CCCCl)c(=O)n1C1CCCCC1.
What is the InChIKey of 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is OZSOPTYEKOVXAU-FSJBWODESA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c20-9-5-11-24-17(26)14(12-23-15-8-4-10-22-16(15)21)18(27)25(19(24)28)13-6-2-1-3-7-13/h4,8,10,12-13,26H,1-3,5-7,9,11H2/b23-12+.
What are the key properties of 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 425.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5-[(2-chloro-3-pyridinyl)iminomethyl]-3-cyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).