7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one

C19H21N7OS — CID 91961909

IUPAC7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
SMILESCCC(C)C1Nc2nc(C)nc(Nc3nnc(-c4ccccc4)s3)c2NC1=O
InChIInChI=1S/C19H21N7OS/c1-4-10(2)13-17(27)23-14-15(22-13)20-11(3)21-16(14)24-19-26-25-18(28-19)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,23,27)(H2,20,21,22,24,26)
InChIKeyIYSIZHGCOZNEEI-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.83
Rot. Bonds5

About 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one

7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961909) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961909
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
SMILESCCC(C)C1Nc2nc(C)nc(Nc3nnc(-c4ccccc4)s3)c2NC1=O
InChIInChI=1S/C19H21N7OS/c1-4-10(2)13-17(27)23-14-15(22-13)20-11(3)21-16(14)24-19-26-25-18(28-19)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,23,27)(H2,20,21,22,24,26)
InChIKeyIYSIZHGCOZNEEI-UHFFFAOYSA-N
XLogP3.83
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one (CID 91961909) is 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one is CCC(C)C1Nc2nc(C)nc(Nc3nnc(-c4ccccc4)s3)c2NC1=O.
What is the InChIKey of 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is IYSIZHGCOZNEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-4-10(2)13-17(27)23-14-15(22-13)20-11(3)21-16(14)24-19-26-25-18(28-19)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3,(H,23,27)(H2,20,21,22,24,26).
What are the key properties of 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 395.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).