4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide

C28H30Cl2N4O4 — CID 146373932

IUPAC4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CCOC5)CC4)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C28H30Cl2N4O4/c1-17-25(33-13-10-28(11-14-33)12-15-37-16-28)32-18(2)34(27(17)36)21-8-9-22(24(30)23(21)29)38-20-6-4-19(5-7-20)26(35)31-3/h4-9H,10-16H2,1-3H3,(H,31,35)
InChIKeySXDSBMBWLFKINS-UHFFFAOYSA-N
MW557.48 g/mol
LogP5.31
Rot. Bonds5

About 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide

4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide (PubChem CID 146373932) has the molecular formula C28H30Cl2N4O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide
PubChem CID146373932
Molecular FormulaC28H30Cl2N4O4
Molecular Weight557.48 g/mol
Exact Mass556.16
IUPAC Name4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CCOC5)CC4)c(C)c3=O)c(Cl)c2Cl)cc1
InChIInChI=1S/C28H30Cl2N4O4/c1-17-25(33-13-10-28(11-14-33)12-15-37-16-28)32-18(2)34(27(17)36)21-8-9-22(24(30)23(21)29)38-20-6-4-19(5-7-20)26(35)31-3/h4-9H,10-16H2,1-3H3,(H,31,35)
InChIKeySXDSBMBWLFKINS-UHFFFAOYSA-N
XLogP5.31
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide?
The IUPAC name of 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide (CID 146373932) is 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide?
The canonical SMILES for 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2ccc(-n3c(C)nc(N4CCC5(CCOC5)CC4)c(C)c3=O)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide?
The InChIKey is SXDSBMBWLFKINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4/c1-17-25(33-13-10-28(11-14-33)12-15-37-16-28)32-18(2)34(27(17)36)21-8-9-22(24(30)23(21)29)38-20-6-4-19(5-7-20)26(35)31-3/h4-9H,10-16H2,1-3H3,(H,31,35).
What are the key properties of 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide?
4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide has a molecular weight of 557.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dichloro-4-[2,5-dimethyl-4-(2-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 146373932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).