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

C18H25N5O3 — CID 11501360

IUPAC3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C18H25N5O3/c1-5-19-18(24)23(14-6-8-15(26-4)9-7-14)16-10-11-20-17(22-16)21-13(2)12-25-3/h6-11,13H,5,12H2,1-4H3,(H,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyPAOZBZUWUALSCM-ZDUSSCGKSA-N
MW359.43 g/mol
LogP2.80
Rot. Bonds8

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

3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11501360) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11501360
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C18H25N5O3/c1-5-19-18(24)23(14-6-8-15(26-4)9-7-14)16-10-11-20-17(22-16)21-13(2)12-25-3/h6-11,13H,5,12H2,1-4H3,(H,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyPAOZBZUWUALSCM-ZDUSSCGKSA-N
XLogP2.80
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 11501360) is 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is CCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1.
What is the InChIKey of 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is PAOZBZUWUALSCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-5-19-18(24)23(14-6-8-15(26-4)9-7-14)16-10-11-20-17(22-16)21-13(2)12-25-3/h6-11,13H,5,12H2,1-4H3,(H,19,24)(H,20,21,22)/t13-/m0/s1.
What are the key properties of 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 359.43 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11501360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).