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

C14H14N4O2S — CID 18166926

IUPAC2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(CNc2nn3c(=O)cc(C)nc3s2)c1
InChIInChI=1S/C14H14N4O2S/c1-9-6-12(19)18-14(16-9)21-13(17-18)15-8-10-4-3-5-11(7-10)20-2/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyYCEZZGFDZOOAHG-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.08
Rot. Bonds4

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

2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18166926) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18166926
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(CNc2nn3c(=O)cc(C)nc3s2)c1
InChIInChI=1S/C14H14N4O2S/c1-9-6-12(19)18-14(16-9)21-13(17-18)15-8-10-4-3-5-11(7-10)20-2/h3-7H,8H2,1-2H3,(H,15,17)
InChIKeyYCEZZGFDZOOAHG-UHFFFAOYSA-N
XLogP2.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
7-methyl-2-[(2,4,5-trimethoxyphenyl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147142
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 122174850
4-methoxy-N-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112690994
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
5-bromo-N-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622633
4-ethoxy-N-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 115974506
2-[bis(3-methoxyphenyl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356947
3-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenol
CID 47293073
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 90506242
7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42942791
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18166926) is 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cccc(CNc2nn3c(=O)cc(C)nc3s2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YCEZZGFDZOOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-9-6-12(19)18-14(16-9)21-13(17-18)15-8-10-4-3-5-11(7-10)20-2/h3-7H,8H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 302.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18166926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).