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

C23H25ClFN5O2 — CID 11554334

IUPAC3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
SMILESC[C@H](Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C23H25ClFN5O2/c1-15(23(2,3)32)28-21-26-13-12-20(29-21)30(18-10-8-17(25)9-11-18)22(31)27-14-16-6-4-5-7-19(16)24/h4-13,15,32H,14H2,1-3H3,(H,27,31)(H,26,28,29)/t15-/m0/s1
InChIKeyOYFLAGTUDDGREF-HNNXBMFYSA-N
MW457.94 g/mol
LogP4.89
Rot. Bonds7

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

3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11554334) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11554334
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
SMILESC[C@H](Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C23H25ClFN5O2/c1-15(23(2,3)32)28-21-26-13-12-20(29-21)30(18-10-8-17(25)9-11-18)22(31)27-14-16-6-4-5-7-19(16)24/h4-13,15,32H,14H2,1-3H3,(H,27,31)(H,26,28,29)/t15-/m0/s1
InChIKeyOYFLAGTUDDGREF-HNNXBMFYSA-N
XLogP4.89
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-Chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
CID 11496229
3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 11575475
1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 11604225
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
CID 44412815
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 44413012
1-(4-Fluorophenyl)-1-(2-isopropylamino-pyrimidin-4-yl)-3-pyridin-4-ylmethyl-urea
CID 44413030
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44413058
4-[(3-chloro-N-(2-methylpyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
CID 57393301
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995615
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995826
1-[(3S)-1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 117996052

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea (CID 11554334) is 3-[(2-chlorophenyl)methyl]-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)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-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)NCc2ccccc2Cl)c2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is OYFLAGTUDDGREF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-15(23(2,3)32)28-21-26-13-12-20(29-21)30(18-10-8-17(25)9-11-18)22(31)27-14-16-6-4-5-7-19(16)24/h4-13,15,32H,14H2,1-3H3,(H,27,31)(H,26,28,29)/t15-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea?
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 457.94 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11554334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).