5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione

C12H9Cl2N3O3 — CID 170289771

IUPAC5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N3O3/c1-5-9(11(19)17-12(20)16-5)15-4-6-2-7(13)3-8(14)10(6)18/h2-4,18H,1H3,(H2,16,17,19,20)/b15-4+
InChIKeyWVMKYKXKGCBXRG-SYZQJQIISA-N
MW314.13 g/mol
LogP2.13
Rot. Bonds2

About 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione

5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 170289771) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID170289771
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N3O3/c1-5-9(11(19)17-12(20)16-5)15-4-6-2-7(13)3-8(14)10(6)18/h2-4,18H,1H3,(H2,16,17,19,20)/b15-4+
InChIKeyWVMKYKXKGCBXRG-SYZQJQIISA-N
XLogP2.13
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione (CID 170289771) is 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WVMKYKXKGCBXRG-SYZQJQIISA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-5-9(11(19)17-12(20)16-5)15-4-6-2-7(13)3-8(14)10(6)18/h2-4,18H,1H3,(H2,16,17,19,20)/b15-4+.
What are the key properties of 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione?
5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 314.13 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170289771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).