2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione

C20H17ClN6O4 — CID 139486457

IUPAC2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione
SMILESCc1c(=O)ncn2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C20H17ClN6O4/c1-11-17-20(29)27(23-10-26(17)9-22-19(11)28)7-16-24-18(25-31-16)13-6-15(30-8-13)12-2-4-14(21)5-3-12/h2-5,9-10,13,15H,6-8H2,1H3/t13-,15+/m0/s1
InChIKeyQMAFBTYWSLPNQI-DZGCQCFKSA-N
MW440.85 g/mol
LogP1.89
Rot. Bonds4

About 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione

2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione (PubChem CID 139486457) has the molecular formula C20H17ClN6O4 and a molecular weight of 440.85 g/mol. Its IUPAC name is 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione.

Molecular Properties

Compound Name2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione
PubChem CID139486457
Molecular FormulaC20H17ClN6O4
Molecular Weight440.85 g/mol
Exact Mass440.10
IUPAC Name2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione
SMILESCc1c(=O)ncn2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C20H17ClN6O4/c1-11-17-20(29)27(23-10-26(17)9-22-19(11)28)7-16-24-18(25-31-16)13-6-15(30-8-13)12-2-4-14(21)5-3-12/h2-5,9-10,13,15H,6-8H2,1H3/t13-,15+/m0/s1
InChIKeyQMAFBTYWSLPNQI-DZGCQCFKSA-N
XLogP1.89
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione?
The IUPAC name of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione (CID 139486457) is 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione.
What is the SMILES notation for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione?
The canonical SMILES for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione is Cc1c(=O)ncn2cnn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione?
The InChIKey is QMAFBTYWSLPNQI-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H17ClN6O4/c1-11-17-20(29)27(23-10-26(17)9-22-19(11)28)7-16-24-18(25-31-16)13-6-15(30-8-13)12-2-4-14(21)5-3-12/h2-5,9-10,13,15H,6-8H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione?
2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione has a molecular weight of 440.85 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione is sourced from PubChem (CID 139486457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).