1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea

C23H18ClFN4O3 — CID 46183564

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
SMILESCc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C23H18ClFN4O3/c1-14-8-9-29-21(10-14)26-17(12-22(29)30)13-32-18-5-2-15(3-6-18)27-23(31)28-16-4-7-20(25)19(24)11-16/h2-12H,13H2,1H3,(H2,27,28,31)
InChIKeyFXXMXJCNFJLTJS-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.02
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (PubChem CID 46183564) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
PubChem CID46183564
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
SMILESCc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C23H18ClFN4O3/c1-14-8-9-29-21(10-14)26-17(12-22(29)30)13-32-18-5-2-15(3-6-18)27-23(31)28-16-4-7-20(25)19(24)11-16/h2-12H,13H2,1H3,(H2,27,28,31)
InChIKeyFXXMXJCNFJLTJS-UHFFFAOYSA-N
XLogP5.02
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-phenylurea
CID 46356408
methyl 4-[[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356426
1-(3-chloro-4-methylphenyl)-3-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355951
2-(4-chlorophenoxy)-N-[4-methyl-3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 46356456
1-(2-chloro-4-methylphenyl)-3-[4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356637
1-(4-ethylphenyl)-3-[4-methyl-3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356469
1-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(3-methoxyphenyl)urea
CID 46356780
2-(4-methoxyphenoxy)-N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802646
4-methoxy-N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 50802599
N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-methylpropanamide
CID 22580522
3-chloro-N-[4-methyl-3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46356460
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea (CID 46183564) is 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is Cc1ccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc2c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?
The InChIKey is FXXMXJCNFJLTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-14-8-9-29-21(10-14)26-17(12-22(29)30)13-32-18-5-2-15(3-6-18)27-23(31)28-16-4-7-20(25)19(24)11-16/h2-12H,13H2,1H3,(H2,27,28,31).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea has a molecular weight of 452.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea is sourced from PubChem (CID 46183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).