(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

C20H16ClN5O3S — CID 142431432

IUPAC(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
SMILESC[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16ClN5O3S/c1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t9-/m0/s1
InChIKeyPJUGIHAOHKLRPM-VIFPVBQESA-N
MW441.90 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 142431432) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142431432
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC Name(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
SMILESC[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16ClN5O3S/c1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t9-/m0/s1
InChIKeyPJUGIHAOHKLRPM-VIFPVBQESA-N
XLogP3.72
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CO)ccc4c23)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is PJUGIHAOHKLRPM-VIFPVBQESA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c1-9-6-22-16-15-11-2-5-14(29-19-10(8-27)7-23-20(21)26-19)25-12(11)3-4-13(15)30-17(16)18(28)24-9/h2-5,7,9,22,27H,6,8H2,1H3,(H,24,28)/t9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.90 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142431432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).