5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

C21H18ClN5O3S — CID 170969736

IUPAC5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
SMILESCCOCc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)CCCNC4=O)n1
InChIInChI=1S/C21H18ClN5O3S/c1-2-29-10-11-8-25-21(22)27-20(11)30-15-9-24-17-13(26-15)5-6-14-16(17)12-4-3-7-23-19(28)18(12)31-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,28)
InChIKeyLYKCIXYQSRGROC-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.29
Rot. Bonds5

About 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (PubChem CID 170969736) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
PubChem CID170969736
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
SMILESCCOCc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)CCCNC4=O)n1
InChIInChI=1S/C21H18ClN5O3S/c1-2-29-10-11-8-25-21(22)27-20(11)30-15-9-24-17-13(26-15)5-6-14-16(17)12-4-3-7-23-19(28)18(12)31-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,28)
InChIKeyLYKCIXYQSRGROC-UHFFFAOYSA-N
XLogP4.29
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one with MolForge

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Related Compounds

5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one;molecular hydrogen
CID 170969564
5-[[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]amino]-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969787
(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;ethane
CID 142431340
(15R)-5-[2-chloro-5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969728
(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-ol
CID 146602319
5-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy]-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 172576537
(15R)-5-[2-chloro-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969557
(15R)-5-[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 118936888
(15R)-5-[2-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
CID 170969541
(15S)-5-[2-chloro-5-(oxan-4-yloxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431534
4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one
CID 170969893
(15S)-5-[2-chloro-5-(hydroxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431432

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The IUPAC name of 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (CID 170969736) is 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.
What is the SMILES notation for 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The canonical SMILES for 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is CCOCc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)CCCNC4=O)n1.
What is the InChIKey of 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
The InChIKey is LYKCIXYQSRGROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-2-29-10-11-8-25-21(22)27-20(11)30-15-9-24-17-13(26-15)5-6-14-16(17)12-4-3-7-23-19(28)18(12)31-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,23,28).
What are the key properties of 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?
5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one has a molecular weight of 455.93 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-11-thia-3,6,14-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is sourced from PubChem (CID 170969736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).