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

C28H32N6O5 — CID 67303349

IUPAC1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H32N6O5/c1-2-39-24-19-29-25(32-26(24)33-11-15-37-16-12-33)20-3-7-22(8-4-20)30-28(36)31-23-9-5-21(6-10-23)27(35)34-13-17-38-18-14-34/h3-10,19H,2,11-18H2,1H3,(H2,30,31,36)
InChIKeyKSBPCANWYZSGFD-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.50
Rot. Bonds7

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

1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (PubChem CID 67303349) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
PubChem CID67303349
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C28H32N6O5/c1-2-39-24-19-29-25(32-26(24)33-11-15-37-16-12-33)20-3-7-22(8-4-20)30-28(36)31-23-9-5-21(6-10-23)27(35)34-13-17-38-18-14-34/h3-10,19H,2,11-18H2,1H3,(H2,30,31,36)
InChIKeyKSBPCANWYZSGFD-UHFFFAOYSA-N
XLogP3.50
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (CID 67303349) is 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is CCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The InChIKey is KSBPCANWYZSGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-2-39-24-19-29-25(32-26(24)33-11-15-37-16-12-33)20-3-7-22(8-4-20)30-28(36)31-23-9-5-21(6-10-23)27(35)34-13-17-38-18-14-34/h3-10,19H,2,11-18H2,1H3,(H2,30,31,36).
What are the key properties of 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea has a molecular weight of 532.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 67303349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).