1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C26H31N7O4 — CID 70975117

IUPAC1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31N7O4/c34-26(30-22-5-7-27-8-6-22)29-21-3-1-20(2-4-21)24-28-19-23(25(31-24)33-12-16-36-17-13-33)37-18-11-32-9-14-35-15-10-32/h1-8,19H,9-18H2,(H2,27,29,30,34)
InChIKeyRUNRDWFXEIHION-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.73
Rot. Bonds8

About 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 70975117) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID70975117
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H31N7O4/c34-26(30-22-5-7-27-8-6-22)29-21-3-1-20(2-4-21)24-28-19-23(25(31-24)33-12-16-36-17-13-33)37-18-11-32-9-14-35-15-10-32/h1-8,19H,9-18H2,(H2,27,29,30,34)
InChIKeyRUNRDWFXEIHION-UHFFFAOYSA-N
XLogP2.73
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 70975117) is 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is RUNRDWFXEIHION-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c34-26(30-22-5-7-27-8-6-22)29-21-3-1-20(2-4-21)24-28-19-23(25(31-24)33-12-16-36-17-13-33)37-18-11-32-9-14-35-15-10-32/h1-8,19H,9-18H2,(H2,27,29,30,34).
What are the key properties of 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 505.58 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 70975117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).