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

C20H18ClN7O2S — CID 170969787

IUPAC5-[[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
SMILESCCOCc1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C20H18ClN7O2S/c1-2-30-9-10-7-25-20(21)28-18(10)27-13-8-24-15-11(26-13)3-4-12-14(15)16-17(31-12)19(29)23-6-5-22-16/h3-4,7-8,22H,2,5-6,9H2,1H3,(H,23,29)(H,25,26,27,28)
InChIKeyBNUFUMKUQXWZCC-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.72
Rot. Bonds5

About 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

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 (PubChem CID 170969787) has the molecular formula C20H18ClN7O2S and a molecular weight of 455.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID170969787
Molecular FormulaC20H18ClN7O2S
Molecular Weight455.93 g/mol
Exact Mass455.09
IUPAC Name5-[[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
SMILESCCOCc1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1
InChIInChI=1S/C20H18ClN7O2S/c1-2-30-9-10-7-25-20(21)28-18(10)27-13-8-24-15-11(26-13)3-4-12-14(15)16-17(31-12)19(29)23-6-5-22-16/h3-4,7-8,22H,2,5-6,9H2,1H3,(H,23,29)(H,25,26,27,28)
InChIKeyBNUFUMKUQXWZCC-UHFFFAOYSA-N
XLogP3.72
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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
2-chloro-N-(oxetan-3-yl)-4-[(13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl)amino]pyrimidine-5-carboxamide
CID 170969875
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
(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-(cyclopropylsulfonylmethyl)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 170969926
(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-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 171542241
(15R)-5-[(6-chloro-2-ethoxypyrimidin-4-yl)amino]-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 138525201
(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
2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]amino]-N-(oxetan-3-yl)pyrimidine-5-carboxamide
CID 118936952
(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
5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-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
CID 170969590
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCc1cnc(Cl)nc1Nc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1.
What is the InChIKey of 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?
The InChIKey is BNUFUMKUQXWZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2S/c1-2-30-9-10-7-25-20(21)28-18(10)27-13-8-24-15-11(26-13)3-4-12-14(15)16-17(31-12)19(29)23-6-5-22-16/h3-4,7-8,22H,2,5-6,9H2,1H3,(H,23,29)(H,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 455.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170969787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).