1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea

C19H17Cl2N5O3 — CID 67548127

IUPAC1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(OC)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C19H17Cl2N5O3/c1-3-26-18(27)16(8-15(25-26)11-5-4-6-12(7-11)29-2)23-19(28)24-17-13(20)9-22-10-14(17)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyDVJBEQBCXXZYEC-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.28
Rot. Bonds5

About 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea

1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea (PubChem CID 67548127) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea
PubChem CID67548127
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea
SMILESCCn1nc(-c2cccc(OC)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C19H17Cl2N5O3/c1-3-26-18(27)16(8-15(25-26)11-5-4-6-12(7-11)29-2)23-19(28)24-17-13(20)9-22-10-14(17)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyDVJBEQBCXXZYEC-UHFFFAOYSA-N
XLogP4.28
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea (CID 67548127) is 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea is CCn1nc(-c2cccc(OC)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea?
The InChIKey is DVJBEQBCXXZYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-3-26-18(27)16(8-15(25-26)11-5-4-6-12(7-11)29-2)23-19(28)24-17-13(20)9-22-10-14(17)21/h4-10H,3H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea?
1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea has a molecular weight of 434.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-3-[2-ethyl-6-(3-methoxyphenyl)-3-oxopyridazin-4-yl]urea is sourced from PubChem (CID 67548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).