1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C21H21ClN4O3 — CID 1394234

IUPAC1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21ClN4O3/c1-3-25(4-2)16-11-7-15(8-12-16)23-13-18-19(27)24-21(29)26(20(18)28)17-9-5-14(22)6-10-17/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+
InChIKeyFDLTURFDIBOJTM-YDZHTSKRSA-N
MW412.88 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1394234) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1394234
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21ClN4O3/c1-3-25(4-2)16-11-7-15(8-12-16)23-13-18-19(27)24-21(29)26(20(18)28)17-9-5-14(22)6-10-17/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+
InChIKeyFDLTURFDIBOJTM-YDZHTSKRSA-N
XLogP3.48
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 1394234) is 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is FDLTURFDIBOJTM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-25(4-2)16-11-7-15(8-12-16)23-13-18-19(27)24-21(29)26(20(18)28)17-9-5-14(22)6-10-17/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+.
What are the key properties of 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 412.88 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1394234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).