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

C23H26ClN5O3 — CID 11612229

IUPAC3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(OC)cc2)n1
InChIInChI=1S/C23H26ClN5O3/c1-16(15-31-2)27-22-25-13-12-21(28-22)29(18-8-10-19(32-3)11-9-18)23(30)26-14-17-6-4-5-7-20(17)24/h4-13,16H,14-15H2,1-3H3,(H,26,30)(H,25,27,28)/t16-/m0/s1
InChIKeyHBTBARXLPNPYLB-INIZCTEOSA-N
MW455.95 g/mol
LogP4.63
Rot. Bonds9

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

3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11612229) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11612229
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(OC)cc2)n1
InChIInChI=1S/C23H26ClN5O3/c1-16(15-31-2)27-22-25-13-12-21(28-22)29(18-8-10-19(32-3)11-9-18)23(30)26-14-17-6-4-5-7-20(17)24/h4-13,16H,14-15H2,1-3H3,(H,26,30)(H,25,27,28)/t16-/m0/s1
InChIKeyHBTBARXLPNPYLB-INIZCTEOSA-N
XLogP4.63
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 11612229) is 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is COC[C@H](C)Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(OC)cc2)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is HBTBARXLPNPYLB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-16(15-31-2)27-22-25-13-12-21(28-22)29(18-8-10-19(32-3)11-9-18)23(30)26-14-17-6-4-5-7-20(17)24/h4-13,16H,14-15H2,1-3H3,(H,26,30)(H,25,27,28)/t16-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 455.95 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11612229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).