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

C22H24ClN5O2 — CID 11575475

IUPAC3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
SMILESC[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccccc2)n1)C(C)(C)O
InChIInChI=1S/C22H24ClN5O2/c1-15(22(2,3)30)25-20-24-14-13-19(27-20)28(16-9-5-4-6-10-16)21(29)26-18-12-8-7-11-17(18)23/h4-15,30H,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1
InChIKeyXOXUDPAQRNBSPE-HNNXBMFYSA-N
MW425.92 g/mol
LogP5.07
Rot. Bonds6

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

3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea (PubChem CID 11575475) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
PubChem CID11575475
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
SMILESC[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccccc2)n1)C(C)(C)O
InChIInChI=1S/C22H24ClN5O2/c1-15(22(2,3)30)25-20-24-14-13-19(27-20)28(16-9-5-4-6-10-16)21(29)26-18-12-8-7-11-17(18)23/h4-15,30H,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1
InChIKeyXOXUDPAQRNBSPE-HNNXBMFYSA-N
XLogP5.07
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bisanilinopyrimidine, 9h
CID 70702155
3-(2-Chlorophenyl)-1-(2-(((1S)-2-hydroxy-1,2-dimethylpropyl)amino)pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540299
3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CID 9885890
Bisanilinopyrimidine, 9e
CID 70702152
3-(2-Chlorophenyl)-1-(4-fluorophenyl)-1-[2-(oxan-4-ylamino)pyrimidin-4-yl]urea
CID 11546709
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11554334
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
3-(2,6-Dichlorophenyl)-1-methyl-1-(6-(4-morpholinophenylamino)pyrimidin-4-yl)urea
CID 44412843
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 44413012
3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44413058
3-(2-Chlorophenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412577

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea (CID 11575475) is 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea is C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccccc2)n1)C(C)(C)O.
What is the InChIKey of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
The InChIKey is XOXUDPAQRNBSPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-15(22(2,3)30)25-20-24-14-13-19(27-20)28(16-9-5-4-6-10-16)21(29)26-18-12-8-7-11-17(18)23/h4-15,30H,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea?
3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea has a molecular weight of 425.92 g/mol, XLogP of 5.07, 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-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea is sourced from PubChem (CID 11575475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).