5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine

C16H16N6OS — CID 146042679

IUPAC5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2ncc3c(n2)CN(c2nnc(N)s2)C3)cc1
InChIInChI=1S/C16H16N6OS/c1-23-12-4-2-10(3-5-12)6-14-18-7-11-8-22(9-13(11)19-14)16-21-20-15(17)24-16/h2-5,7H,6,8-9H2,1H3,(H2,17,20)
InChIKeyYBCINCMMOCUHBX-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.03
Rot. Bonds4

About 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine

5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 146042679) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine
PubChem CID146042679
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2ncc3c(n2)CN(c2nnc(N)s2)C3)cc1
InChIInChI=1S/C16H16N6OS/c1-23-12-4-2-10(3-5-12)6-14-18-7-11-8-22(9-13(11)19-14)16-21-20-15(17)24-16/h2-5,7H,6,8-9H2,1H3,(H2,17,20)
InChIKeyYBCINCMMOCUHBX-UHFFFAOYSA-N
XLogP2.03
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-1-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56741766
N-ethyl-6-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N-methylpyrimidin-4-amine
CID 56748311
5-[4-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-1,3,4-thiadiazol-2-amine
CID 146041827
2-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;hydrochloride
CID 82022586
(2-ethylphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56743653
(3-hydroxy-4-methoxyphenyl)-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56760603
5-bromo-2-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 66303664
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-(4-methoxyphenyl)butan-1-one
CID 56754045
2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
1-[2-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 62770507
2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
CID 133466301

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine (CID 146042679) is 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine is COc1ccc(Cc2ncc3c(n2)CN(c2nnc(N)s2)C3)cc1.
What is the InChIKey of 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YBCINCMMOCUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-23-12-4-2-10(3-5-12)6-14-18-7-11-8-22(9-13(11)19-14)16-21-20-15(17)24-16/h2-5,7H,6,8-9H2,1H3,(H2,17,20).
What are the key properties of 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine?
5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 340.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 146042679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).