1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea

C32H39N7O6 — CID 70975217

IUPAC1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C32H39N7O6/c40-31(39-14-20-44-21-15-39)25-3-7-27(8-4-25)35-32(41)34-26-5-1-24(2-6-26)29-33-23-28(30(36-29)38-12-18-43-19-13-38)45-22-11-37-9-16-42-17-10-37/h1-8,23H,9-22H2,(H2,34,35,41)
InChIKeyBGFHECZVSNCZBN-UHFFFAOYSA-N
MW617.71 g/mol
LogP2.81
Rot. Bonds9

About 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea

1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea (PubChem CID 70975217) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea
PubChem CID70975217
Molecular FormulaC32H39N7O6
Molecular Weight617.71 g/mol
Exact Mass617.30
IUPAC Name1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C32H39N7O6/c40-31(39-14-20-44-21-15-39)25-3-7-27(8-4-25)35-32(41)34-26-5-1-24(2-6-26)29-33-23-28(30(36-29)38-12-18-43-19-13-38)45-22-11-37-9-16-42-17-10-37/h1-8,23H,9-22H2,(H2,34,35,41)
InChIKeyBGFHECZVSNCZBN-UHFFFAOYSA-N
XLogP2.81
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.71
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea (CID 70975217) is 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea is O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(-c2ncc(OCCN3CCOCC3)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea?
The InChIKey is BGFHECZVSNCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c40-31(39-14-20-44-21-15-39)25-3-7-27(8-4-25)35-32(41)34-26-5-1-24(2-6-26)29-33-23-28(30(36-29)38-12-18-43-19-13-38)45-22-11-37-9-16-42-17-10-37/h1-8,23H,9-22H2,(H2,34,35,41).
What are the key properties of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea?
1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea has a molecular weight of 617.71 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 70975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).