2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H25N3O3S — CID 42839853

IUPAC2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-7-24-10-14(22)8-21(11(2)3)9-15-19-17(23)16-12(4)13(5)25-18(16)20-15/h1,11,14,22H,7-10H2,2-5H3,(H,19,20,23)
InChIKeyVVTPQOLSESPSJA-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.82
Rot. Bonds8

About 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839853) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839853
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-7-24-10-14(22)8-21(11(2)3)9-15-19-17(23)16-12(4)13(5)25-18(16)20-15/h1,11,14,22H,7-10H2,2-5H3,(H,19,20,23)
InChIKeyVVTPQOLSESPSJA-UHFFFAOYSA-N
XLogP1.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839852
ethyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195438
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840091
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194330
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194307
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016208
prop-2-enyl 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018646
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194478
2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195618
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839987

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839853) is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C(C)C.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VVTPQOLSESPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-7-24-10-14(22)8-21(11(2)3)9-15-19-17(23)16-12(4)13(5)25-18(16)20-15/h1,11,14,22H,7-10H2,2-5H3,(H,19,20,23).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 363.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).