4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C19H12ClN5OS2 — CID 5056344

IUPAC4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nc1N
InChIInChI=1S/C19H12ClN5OS2/c20-12-5-6-16-14(7-12)25(13-3-1-2-4-15(13)28-16)17(26)10-27-19-23-9-11(8-21)18(22)24-19/h1-7,9H,10H2,(H2,22,23,24)
InChIKeyNNCFOQTUKUBNFA-UHFFFAOYSA-N
MW425.93 g/mol
LogP4.51
Rot. Bonds3

About 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 5056344) has the molecular formula C19H12ClN5OS2 and a molecular weight of 425.93 g/mol. Its IUPAC name is 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID5056344
Molecular FormulaC19H12ClN5OS2
Molecular Weight425.93 g/mol
Exact Mass425.02
IUPAC Name4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nc1N
InChIInChI=1S/C19H12ClN5OS2/c20-12-5-6-16-14(7-12)25(13-3-1-2-4-15(13)28-16)17(26)10-27-19-23-9-11(8-21)18(22)24-19/h1-7,9H,10H2,(H2,22,23,24)
InChIKeyNNCFOQTUKUBNFA-UHFFFAOYSA-N
XLogP4.51
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 5056344) is 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nc1N.
What is the InChIKey of 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is NNCFOQTUKUBNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5OS2/c20-12-5-6-16-14(7-12)25(13-3-1-2-4-15(13)28-16)17(26)10-27-19-23-9-11(8-21)18(22)24-19/h1-7,9H,10H2,(H2,22,23,24).
What are the key properties of 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 425.93 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 5056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).