1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea

C20H29N5O3 — CID 11617980

IUPAC1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NCC(C)C)c2ccc(OC)cc2)n1
InChIInChI=1S/C20H29N5O3/c1-14(2)12-22-20(26)25(16-6-8-17(28-5)9-7-16)18-10-11-21-19(24-18)23-15(3)13-27-4/h6-11,14-15H,12-13H2,1-5H3,(H,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyJMFYPVDCEBHRLV-HNNXBMFYSA-N
MW387.48 g/mol
LogP3.44
Rot. Bonds9

About 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea (PubChem CID 11617980) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
PubChem CID11617980
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NCC(C)C)c2ccc(OC)cc2)n1
InChIInChI=1S/C20H29N5O3/c1-14(2)12-22-20(26)25(16-6-8-17(28-5)9-7-16)18-10-11-21-19(24-18)23-15(3)13-27-4/h6-11,14-15H,12-13H2,1-5H3,(H,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyJMFYPVDCEBHRLV-HNNXBMFYSA-N
XLogP3.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69211152
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69211139
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
CID 69208279
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11667933

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea (CID 11617980) is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea is COC[C@H](C)Nc1nccc(N(C(=O)NCC(C)C)c2ccc(OC)cc2)n1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea?
The InChIKey is JMFYPVDCEBHRLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-14(2)12-22-20(26)25(16-6-8-17(28-5)9-7-16)18-10-11-21-19(24-18)23-15(3)13-27-4/h6-11,14-15H,12-13H2,1-5H3,(H,22,26)(H,21,23,24)/t15-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea?
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea has a molecular weight of 387.48 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 11617980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).