1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea

C23H27N5O3 — CID 11495480

IUPAC1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1
InChIInChI=1S/C23H27N5O3/c1-4-24-22(29)26-18-7-5-6-17(14-18)20-15-21(28-23(27-20)31-3)25-13-12-16-8-10-19(30-2)11-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,24,26,29)(H,25,27,28)
InChIKeyVKXVHIWOFDKOPX-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.96
Rot. Bonds9

About 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea

1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea (PubChem CID 11495480) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea
PubChem CID11495480
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1
InChIInChI=1S/C23H27N5O3/c1-4-24-22(29)26-18-7-5-6-17(14-18)20-15-21(28-23(27-20)31-3)25-13-12-16-8-10-19(30-2)11-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,24,26,29)(H,25,27,28)
InChIKeyVKXVHIWOFDKOPX-UHFFFAOYSA-N
XLogP3.96
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea (CID 11495480) is 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea is CCNC(=O)Nc1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1.
What is the InChIKey of 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea?
The InChIKey is VKXVHIWOFDKOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-24-22(29)26-18-7-5-6-17(14-18)20-15-21(28-23(27-20)31-3)25-13-12-16-8-10-19(30-2)11-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,24,26,29)(H,25,27,28).
What are the key properties of 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea?
1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 421.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 11495480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).