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

C27H30N6O5 — CID 70975116

IUPAC1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H30N6O5/c1-36-23-18-28-24(31-25(23)32-10-14-37-15-11-32)19-2-6-21(7-3-19)29-27(35)30-22-8-4-20(5-9-22)26(34)33-12-16-38-17-13-33/h2-9,18H,10-17H2,1H3,(H2,29,30,35)
InChIKeyWILKTFGKZZQYTK-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.11
Rot. Bonds6

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

1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (PubChem CID 70975116) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
PubChem CID70975116
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H30N6O5/c1-36-23-18-28-24(31-25(23)32-10-14-37-15-11-32)19-2-6-21(7-3-19)29-27(35)30-22-8-4-20(5-9-22)26(34)33-12-16-38-17-13-33/h2-9,18H,10-17H2,1H3,(H2,29,30,35)
InChIKeyWILKTFGKZZQYTK-UHFFFAOYSA-N
XLogP3.11
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (CID 70975116) is 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The InChIKey is WILKTFGKZZQYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-36-23-18-28-24(31-25(23)32-10-14-37-15-11-32)19-2-6-21(7-3-19)29-27(35)30-22-8-4-20(5-9-22)26(34)33-12-16-38-17-13-33/h2-9,18H,10-17H2,1H3,(H2,29,30,35).
What are the key properties of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea has a molecular weight of 518.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 70975116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).