7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS — CID 42942791

IUPAC7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NC(C)CCc3ccccc3)sc2n1
InChIInChI=1S/C16H18N4OS/c1-11(8-9-13-6-4-3-5-7-13)17-15-19-20-14(21)10-12(2)18-16(20)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)
InChIKeyUWIYWZXQEVFQSF-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.89
Rot. Bonds5

About 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42942791) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID42942791
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NC(C)CCc3ccccc3)sc2n1
InChIInChI=1S/C16H18N4OS/c1-11(8-9-13-6-4-3-5-7-13)17-15-19-20-14(21)10-12(2)18-16(20)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,17,19)
InChIKeyUWIYWZXQEVFQSF-UHFFFAOYSA-N
XLogP2.89
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(furan-2-yl)butan-2-ylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47018684
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166926
2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51644842
2-methyl-N-[(2R)-4-phenylbutan-2-yl]quinoline-4-carboxamide
CID 7032720
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 100778918
6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79526366
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25347809
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166989
(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2340330

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 42942791) is 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NC(C)CCc3ccccc3)sc2n1.
What is the InChIKey of 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UWIYWZXQEVFQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11(8-9-13-6-4-3-5-7-13)17-15-19-20-14(21)10-12(2)18-16(20)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42942791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).