3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea

C22H23ClFN5O2 — CID 11719217

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
SMILESC[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H23ClFN5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(16-10-8-15(24)9-11-16)21(30)27-18-7-5-4-6-17(18)23/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28)/t14-/m0/s1
InChIKeyIMVYTDSIYAAPON-AWEZNQCLSA-N
MW443.91 g/mol
LogP5.21
Rot. Bonds6

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea

3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11719217) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11719217
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
SMILESC[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C22H23ClFN5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(16-10-8-15(24)9-11-16)21(30)27-18-7-5-4-6-17(18)23/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28)/t14-/m0/s1
InChIKeyIMVYTDSIYAAPON-AWEZNQCLSA-N
XLogP5.21
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea (CID 11719217) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea is C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is IMVYTDSIYAAPON-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-14(22(2,3)31)26-20-25-13-12-19(28-20)29(16-10-8-15(24)9-11-16)21(30)27-18-7-5-4-6-17(18)23/h4-14,31H,1-3H3,(H,27,30)(H,25,26,28)/t14-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 443.91 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11719217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).