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

C20H19ClN6O3S — CID 170969564

About 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

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 (PubChem CID 170969564) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170969564
• Molecular Formula: C20H19ClN6O3S
• Molecular Weight: 458.93 g/mol
• Exact Mass: 458.09
• IUPAC Name: 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
• SMILES: CCOCc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1.[H][H]
• InChI: InChI=1S/C20H17ClN6O3S.H2/c1-2-29-9-10-7-25-20(21)27-19(10)30-13-8-24-15-11(26-13)3-4-12-14(15)16-17(31-12)18(28)23-6-5-22-16;/h3-4,7-8,22H,2,5-6,9H2,1H3,(H,23,28);1H
• InChIKey: LPUVVFMRVNBIAN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.93
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOCc1cnc(Cl)nc1Oc1cnc2c(ccc3sc4c(c32)NCCNC4=O)n1.[H][H].

What is the InChIKey of 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?

The InChIKey is LPUVVFMRVNBIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3S.H2/c1-2-29-9-10-7-25-20(21)27-19(10)30-13-8-24-15-11(26-13)3-4-12-14(15)16-17(31-12)18(28)23-6-5-22-16;/h3-4,7-8,22H,2,5-6,9H2,1H3,(H,23,28);1H.

What are the key properties of 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?

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 has a molecular weight of 458.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 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]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 is sourced from PubChem (CID 170969564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).