2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H21N3O2S — CID 106131198

IUPAC2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCCCC(C)O)[nH]c(=O)c2c1C
InChIInChI=1S/C14H21N3O2S/c1-8(18)5-4-6-15-7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15,18H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyYHCIZBGDXGNLCA-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.85
Rot. Bonds6

About 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 106131198) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID106131198
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCCCC(C)O)[nH]c(=O)c2c1C
InChIInChI=1S/C14H21N3O2S/c1-8(18)5-4-6-15-7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15,18H,4-7H2,1-3H3,(H,16,17,19)
InChIKeyYHCIZBGDXGNLCA-UHFFFAOYSA-N
XLogP1.85
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63967133
2-[[3-(diethylamino)propylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147308
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]acetamide
CID 43090388
5,6-dimethyl-2-[(3-morpholin-4-ylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39148739
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106176518
5,6-dimethyl-2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 61469558
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60694076
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82937975
5,6-dimethyl-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 106400003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 106131198) is 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CNCCCC(C)O)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YHCIZBGDXGNLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-8(18)5-4-6-15-7-11-16-13(19)12-9(2)10(3)20-14(12)17-11/h8,15,18H,4-7H2,1-3H3,(H,16,17,19).
What are the key properties of 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 295.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 106131198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).