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

C18H26N4O3S — CID 134366357

IUPAC6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC1CCO1
InChIInChI=1S/C18H26N4O3S/c1-10-7-13(10)22-16(23)15-11(2)14(8-20-5-4-19)26-17(15)21(18(22)24)9-12-3-6-25-12/h10,12-13,20H,3-9,19H2,1-2H3/t10-,12?,13-/m0/s1
InChIKeyXUSIPYANQCCRSH-VLIRHVTKSA-N
MW378.50 g/mol
LogP0.95
Rot. Bonds7

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

6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134366357) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134366357
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC1CCO1
InChIInChI=1S/C18H26N4O3S/c1-10-7-13(10)22-16(23)15-11(2)14(8-20-5-4-19)26-17(15)21(18(22)24)9-12-3-6-25-12/h10,12-13,20H,3-9,19H2,1-2H3/t10-,12?,13-/m0/s1
InChIKeyXUSIPYANQCCRSH-VLIRHVTKSA-N
XLogP0.95
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.95
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]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384777
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-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
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-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
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
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158683083
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]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNCCN)sc2c1c(=O)n([C@H]1C[C@@H]1C)c(=O)n2CC1CCO1.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XUSIPYANQCCRSH-VLIRHVTKSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-10-7-13(10)22-16(23)15-11(2)14(8-20-5-4-19)26-17(15)21(18(22)24)9-12-3-6-25-12/h10,12-13,20H,3-9,19H2,1-2H3/t10-,12?,13-/m0/s1.
What are the key properties of 6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 378.50 g/mol, XLogP of 0.95, 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]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134366357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).