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

C19H22N6OS — CID 91961935

IUPAC7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
SMILESCCC(C)C1Nc2nc(C)nc(Nc3nc4ccc(C)cc4s3)c2NC1=O
InChIInChI=1S/C19H22N6OS/c1-5-10(3)14-18(26)24-15-16(23-14)20-11(4)21-17(15)25-19-22-12-7-6-9(2)8-13(12)27-19/h6-8,10,14H,5H2,1-4H3,(H,24,26)(H2,20,21,22,23,25)
InChIKeyXNUUEDABWFDIPL-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.23
Rot. Bonds4

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

7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 91961935) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
PubChem CID91961935
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
SMILESCCC(C)C1Nc2nc(C)nc(Nc3nc4ccc(C)cc4s3)c2NC1=O
InChIInChI=1S/C19H22N6OS/c1-5-10(3)14-18(26)24-15-16(23-14)20-11(4)21-17(15)25-19-22-12-7-6-9(2)8-13(12)27-19/h6-8,10,14H,5H2,1-4H3,(H,24,26)(H2,20,21,22,23,25)
InChIKeyXNUUEDABWFDIPL-UHFFFAOYSA-N
XLogP4.23
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7-(2-methylpropyl)-7,8-dihydro-5H-pteridin-6-one
CID 91961759
2-methyl-7-propan-2-yl-4-(1,3,4-thiadiazol-2-ylamino)-7,8-dihydro-5H-pteridin-6-one
CID 91961836
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-(3-ethylpentan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143180
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79143008
6-N-ethyl-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135263
6-(2-ethylpiperidin-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19140494
6-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906848
N-(3,5-dibromo-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 113413804
N-(1-methoxybutan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143101

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one (CID 91961935) is 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one is CCC(C)C1Nc2nc(C)nc(Nc3nc4ccc(C)cc4s3)c2NC1=O.
What is the InChIKey of 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is XNUUEDABWFDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-5-10(3)14-18(26)24-15-16(23-14)20-11(4)21-17(15)25-19-22-12-7-6-9(2)8-13(12)27-19/h6-8,10,14H,5H2,1-4H3,(H,24,26)(H2,20,21,22,23,25).
What are the key properties of 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one?
7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 382.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-2-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 91961935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).