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

C22H31N5O3 — CID 11704324

IUPAC3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NC2CCCCC2)c2ccc(OC)cc2)n1
InChIInChI=1S/C22H31N5O3/c1-16(15-29-2)24-21-23-14-13-20(26-21)27(18-9-11-19(30-3)12-10-18)22(28)25-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3,(H,25,28)(H,23,24,26)/t16-/m0/s1
InChIKeyZRBYNRPHVTZHRB-INIZCTEOSA-N
MW413.52 g/mol
LogP4.11
Rot. Bonds8

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

3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11704324) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11704324
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NC2CCCCC2)c2ccc(OC)cc2)n1
InChIInChI=1S/C22H31N5O3/c1-16(15-29-2)24-21-23-14-13-20(26-21)27(18-9-11-19(30-3)12-10-18)22(28)25-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3,(H,25,28)(H,23,24,26)/t16-/m0/s1
InChIKeyZRBYNRPHVTZHRB-INIZCTEOSA-N
XLogP4.11
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 11704324) is 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is COC[C@H](C)Nc1nccc(N(C(=O)NC2CCCCC2)c2ccc(OC)cc2)n1.
What is the InChIKey of 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is ZRBYNRPHVTZHRB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16(15-29-2)24-21-23-14-13-20(26-21)27(18-9-11-19(30-3)12-10-18)22(28)25-17-7-5-4-6-8-17/h9-14,16-17H,4-8,15H2,1-3H3,(H,25,28)(H,23,24,26)/t16-/m0/s1.
What are the key properties of 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 413.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11704324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).