3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

C22H26ClN5O4 — CID 110151860

IUPAC3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(COCCN(Cc3ccnc(N4CCOCC4)n3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O4/c23-17-1-3-19(4-2-17)28-15-22(32-21(28)29)14-26(7-10-31-16-22)13-18-5-6-24-20(25-18)27-8-11-30-12-9-27/h1-6H,7-16H2
InChIKeyQGICEHMHJKFXGP-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.19
Rot. Bonds4

About 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (PubChem CID 110151860) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
PubChem CID110151860
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C1OC2(COCCN(Cc3ccnc(N4CCOCC4)n3)C2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O4/c23-17-1-3-19(4-2-17)28-15-22(32-21(28)29)14-26(7-10-31-16-22)13-18-5-6-24-20(25-18)27-8-11-30-12-9-27/h1-6H,7-16H2
InChIKeyQGICEHMHJKFXGP-UHFFFAOYSA-N
XLogP2.19
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (CID 110151860) is 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is O=C1OC2(COCCN(Cc3ccnc(N4CCOCC4)n3)C2)CN1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The InChIKey is QGICEHMHJKFXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c23-17-1-3-19(4-2-17)28-15-22(32-21(28)29)14-26(7-10-31-16-22)13-18-5-6-24-20(25-18)27-8-11-30-12-9-27/h1-6H,7-16H2.
What are the key properties of 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one has a molecular weight of 459.93 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 110151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).