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

C23H26ClN5O3 — CID 6540299

IUPAC3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChIKeyZWYFTKPEHRQCCW-HNNXBMFYSA-N
MW455.95 g/mol
LogP5.08
Rot. Bonds7

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

3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (PubChem CID 6540299) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
PubChem CID6540299
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChIKeyZWYFTKPEHRQCCW-HNNXBMFYSA-N
XLogP5.08
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-Dichlorophenyl)-7-({4-[2-(Diethylamino)ethoxy]phenyl}amino)-1-Methyl-3,4-Dihydropyrimido[4,5-D]pyrimidin-2(1h)-One
CID 22125070
4-N-(2,5-dichlorophenyl)-2-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine
CID 4475481
2-[(2,5-Dichlorophenyl)[6-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538981
2-[(2,5-Dichlorophenyl)[2-({4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino]acetonitrile
CID 6538998
2,4-Bis anilino pyrimidine deriv. 19
CID 6539002
2,4-Bis anilino pyrimidine deriv. 22
CID 6539005
3-(2-Chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540300
(2S)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol
CID 445953
Cardiogenol C
CID 11345983
4,6-Bis anilino pyrimidine deriv. 10
CID 6538980
2,4-Bis anilino pyrimidine deriv. 3
CID 6538987
2,4-Bis anilino pyrimidine deriv. 8
CID 6538992

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-(4-methoxyphenyl)urea?
The IUPAC name of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (CID 6540299) is 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is COc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The InChIKey is ZWYFTKPEHRQCCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/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-(4-methoxyphenyl)urea?
3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea has a molecular weight of 455.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-methoxyphenyl)urea is sourced from PubChem (CID 6540299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).