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

C23H26FN5O2 — CID 11604225

IUPAC1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C23H26FN5O2/c1-15-7-5-6-8-19(15)27-22(30)29(18-11-9-17(24)10-12-18)20-13-14-25-21(28-20)26-16(2)23(3,4)31/h5-14,16,31H,1-4H3,(H,27,30)(H,25,26,28)/t16-/m0/s1
InChIKeySXWWCGAEMNLHEL-INIZCTEOSA-N
MW423.49 g/mol
LogP4.87
Rot. Bonds6

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

1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea (PubChem CID 11604225) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
PubChem CID11604225
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C23H26FN5O2/c1-15-7-5-6-8-19(15)27-22(30)29(18-11-9-17(24)10-12-18)20-13-14-25-21(28-20)26-16(2)23(3,4)31/h5-14,16,31H,1-4H3,(H,27,30)(H,25,26,28)/t16-/m0/s1
InChIKeySXWWCGAEMNLHEL-INIZCTEOSA-N
XLogP4.87
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea (CID 11604225) is 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea?
The InChIKey is SXWWCGAEMNLHEL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15-7-5-6-8-19(15)27-22(30)29(18-11-9-17(24)10-12-18)20-13-14-25-21(28-20)26-16(2)23(3,4)31/h5-14,16,31H,1-4H3,(H,27,30)(H,25,26,28)/t16-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea?
1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea has a molecular weight of 423.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 11604225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).