3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea

C23H19ClFN5O2 — CID 151083462

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ccncn1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H19ClFN5O2/c1-14(19-11-27-22(31)18-5-3-2-4-17(18)19)30(12-16-8-9-26-13-28-16)23(32)29-15-6-7-21(25)20(24)10-15/h2-11,13-14H,12H2,1H3,(H,27,31)(H,29,32)/t14-/m1/s1
InChIKeyMKPQQXXNZJOSEA-CQSZACIVSA-N
MW451.89 g/mol
LogP4.91
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea (PubChem CID 151083462) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
PubChem CID151083462
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
SMILESC[C@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ccncn1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H19ClFN5O2/c1-14(19-11-27-22(31)18-5-3-2-4-17(18)19)30(12-16-8-9-26-13-28-16)23(32)29-15-6-7-21(25)20(24)10-15/h2-11,13-14H,12H2,1H3,(H,27,31)(H,29,32)/t14-/m1/s1
InChIKeyMKPQQXXNZJOSEA-CQSZACIVSA-N
XLogP4.91
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1,3-thiazol-5-ylmethyl)urea
CID 150080628
1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
3-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150356726
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 150256276
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269
3-(3-chloro-4-fluorophenyl)-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]-1-propylurea
CID 150430376
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449
3-(2-chloro-4-pyridinyl)-1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151981383

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea (CID 151083462) is 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea is C[C@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ccncn1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea?
The InChIKey is MKPQQXXNZJOSEA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-14(19-11-27-22(31)18-5-3-2-4-17(18)19)30(12-16-8-9-26-13-28-16)23(32)29-15-6-7-21(25)20(24)10-15/h2-11,13-14H,12H2,1H3,(H,27,31)(H,29,32)/t14-/m1/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea has a molecular weight of 451.89 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea is sourced from PubChem (CID 151083462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).