3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea

C32H30FN5O5 — CID 24971369

IUPAC3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)N(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H30FN5O5/c1-37(2)32(40)36-29(19-9-7-6-8-10-19)30-35-18-22(31(39)38(30)3)20-11-12-26(23(33)15-20)43-25-13-14-34-24-17-28(42-5)27(41-4)16-21(24)25/h6-18,29H,1-5H3,(H,36,40)
InChIKeyTWIHIHMDOCRFES-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.30
Rot. Bonds8

About 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea

3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea (PubChem CID 24971369) has the molecular formula C32H30FN5O5 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea
PubChem CID24971369
Molecular FormulaC32H30FN5O5
Molecular Weight583.62 g/mol
Exact Mass583.22
IUPAC Name3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)N(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H30FN5O5/c1-37(2)32(40)36-29(19-9-7-6-8-10-19)30-35-18-22(31(39)38(30)3)20-11-12-26(23(33)15-20)43-25-13-14-34-24-17-28(42-5)27(41-4)16-21(24)25/h6-18,29H,1-5H3,(H,36,40)
InChIKeyTWIHIHMDOCRFES-UHFFFAOYSA-N
XLogP5.30
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea (CID 24971369) is 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea is COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)N(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea?
The InChIKey is TWIHIHMDOCRFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O5/c1-37(2)32(40)36-29(19-9-7-6-8-10-19)30-35-18-22(31(39)38(30)3)20-11-12-26(23(33)15-20)43-25-13-14-34-24-17-28(42-5)27(41-4)16-21(24)25/h6-18,29H,1-5H3,(H,36,40).
What are the key properties of 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea?
3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea has a molecular weight of 583.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-1,1-dimethylurea is sourced from PubChem (CID 24971369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).