6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione

C19H14N6OS — CID 70860667

IUPAC6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(=S)[nH]1)c1ccnc(N)n13
InChIInChI=1S/C19H14N6OS/c1-26-11-2-3-13-10(8-11)9-12-16(14-4-6-22-19(27)24-14)15-5-7-21-18(20)25(15)17(12)23-13/h2-9H,1H3,(H2,20,21)(H,22,24,27)
InChIKeyXZQRVIZSIQNAJO-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.75
Rot. Bonds2

About 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione

6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione (PubChem CID 70860667) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione
PubChem CID70860667
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC Name6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(=S)[nH]1)c1ccnc(N)n13
InChIInChI=1S/C19H14N6OS/c1-26-11-2-3-13-10(8-11)9-12-16(14-4-6-22-19(27)24-14)15-5-7-21-18(20)25(15)17(12)23-13/h2-9H,1H3,(H2,20,21)(H,22,24,27)
InChIKeyXZQRVIZSIQNAJO-UHFFFAOYSA-N
XLogP3.75
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione (CID 70860667) is 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione is COc1ccc2nc3c(cc2c1)c(-c1ccnc(=S)[nH]1)c1ccnc(N)n13.
What is the InChIKey of 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione?
The InChIKey is XZQRVIZSIQNAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-26-11-2-3-13-10(8-11)9-12-16(14-4-6-22-19(27)24-14)15-5-7-21-18(20)25(15)17(12)23-13/h2-9H,1H3,(H2,20,21)(H,22,24,27).
What are the key properties of 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione?
6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione has a molecular weight of 374.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-amino-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-17-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 70860667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).