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

C16H18N4O4S — CID 18147142

IUPAC7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)c(OC)cc1CNc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C16H18N4O4S/c1-9-5-14(21)20-16(18-9)25-15(19-20)17-8-10-6-12(23-3)13(24-4)7-11(10)22-2/h5-7H,8H2,1-4H3,(H,17,19)
InChIKeyVPMZVQXLQFUZRY-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.10
Rot. Bonds6

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

7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18147142) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18147142
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(OC)c(OC)cc1CNc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C16H18N4O4S/c1-9-5-14(21)20-16(18-9)25-15(19-20)17-8-10-6-12(23-3)13(24-4)7-11(10)22-2/h5-7H,8H2,1-4H3,(H,17,19)
InChIKeyVPMZVQXLQFUZRY-UHFFFAOYSA-N
XLogP2.10
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166926
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
7-methyl-2-[(2-methyl-2-piperidin-1-ylpropyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166953
7-methyl-2-[[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51112543
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94022452
2-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8872410
2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
CID 75539412
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166989
7-methyl-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147134
5-ethyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103865684
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18147142) is 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cc(OC)c(OC)cc1CNc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VPMZVQXLQFUZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-9-5-14(21)20-16(18-9)25-15(19-20)17-8-10-6-12(23-3)13(24-4)7-11(10)22-2/h5-7H,8H2,1-4H3,(H,17,19).
What are the key properties of 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 362.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18147142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).