1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea

C17H18BrN5O3 — CID 155202073

IUPAC1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc(C)c(Br)c2[C@H](C)OC)cc1C#N
InChIInChI=1S/C17H18BrN5O3/c1-9-15(18)14(10(2)25-3)13(8-20-9)23-17(24)22-12-5-11(6-19)16(26-4)21-7-12/h5,7-8,10H,1-4H3,(H2,22,23,24)/t10-/m0/s1
InChIKeyXPCWDACVPHTPFB-JTQLQIEISA-N
MW420.27 g/mol
LogP3.78
Rot. Bonds5

About 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea

1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (PubChem CID 155202073) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
PubChem CID155202073
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
SMILESCOc1ncc(NC(=O)Nc2cnc(C)c(Br)c2[C@H](C)OC)cc1C#N
InChIInChI=1S/C17H18BrN5O3/c1-9-15(18)14(10(2)25-3)13(8-20-9)23-17(24)22-12-5-11(6-19)16(26-4)21-7-12/h5,7-8,10H,1-4H3,(H2,22,23,24)/t10-/m0/s1
InChIKeyXPCWDACVPHTPFB-JTQLQIEISA-N
XLogP3.78
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (CID 155202073) is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is COc1ncc(NC(=O)Nc2cnc(C)c(Br)c2[C@H](C)OC)cc1C#N.
What is the InChIKey of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
The InChIKey is XPCWDACVPHTPFB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-9-15(18)14(10(2)25-3)13(8-20-9)23-17(24)22-12-5-11(6-19)16(26-4)21-7-12/h5,7-8,10H,1-4H3,(H2,22,23,24)/t10-/m0/s1.
What are the key properties of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?
1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea has a molecular weight of 420.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 155202073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).