6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C17H24N4O3S — CID 134384777

IUPAC6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCO1
InChIInChI=1S/C17H24N4O3S/c1-10-13(8-19-6-5-18)25-16-14(10)15(22)21(11-2-3-11)17(23)20(16)9-12-4-7-24-12/h11-12,19H,2-9,18H2,1H3
InChIKeyGUUPCRODEWSDKT-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.71
Rot. Bonds7

About 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134384777) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134384777
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCO1
InChIInChI=1S/C17H24N4O3S/c1-10-13(8-19-6-5-18)25-16-14(10)15(22)21(11-2-3-11)17(23)20(16)9-12-4-7-24-12/h11-12,19H,2-9,18H2,1H3
InChIKeyGUUPCRODEWSDKT-UHFFFAOYSA-N
XLogP0.71
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134366357
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
tert-butyl 2-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158502107
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384735
6-[(2-aminoethylamino)methyl]-3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481
tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158212394
6-[(2-aminoethylamino)methyl]-5-methyl-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575256
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 134384777) is 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNCCN)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCO1.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GUUPCRODEWSDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-10-13(8-19-6-5-18)25-16-14(10)15(22)21(11-2-3-11)17(23)20(16)9-12-4-7-24-12/h11-12,19H,2-9,18H2,1H3.
What are the key properties of 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 364.47 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134384777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).