6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione

C22H17ClN4O3 — CID 91061775

IUPAC6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N(N=Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H17ClN4O3/c1-26-21(28)13-20(25-22(26)29)27(17-8-3-2-4-9-17)24-14-18-10-11-19(30-18)15-6-5-7-16(23)12-15/h2-14H,1H3,(H,25,29)
InChIKeyBETDBSFMKYFKJD-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.16
Rot. Bonds5

About 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione

6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 91061775) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID91061775
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N(N=Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H17ClN4O3/c1-26-21(28)13-20(25-22(26)29)27(17-8-3-2-4-9-17)24-14-18-10-11-19(30-18)15-6-5-7-16(23)12-15/h2-14H,1H3,(H,25,29)
InChIKeyBETDBSFMKYFKJD-UHFFFAOYSA-N
XLogP4.16
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione (CID 91061775) is 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N(N=Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc2)[nH]c1=O.
What is the InChIKey of 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is BETDBSFMKYFKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-26-21(28)13-20(25-22(26)29)27(17-8-3-2-4-9-17)24-14-18-10-11-19(30-18)15-6-5-7-16(23)12-15/h2-14H,1H3,(H,25,29).
What are the key properties of 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione?
6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 420.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]anilino)-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91061775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).