3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C17H25N3O2S — CID 39148919

IUPAC3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCCCCCO)n(C3CC3)c(=O)c2c1C
InChIInChI=1S/C17H25N3O2S/c1-11-12(2)23-16-15(11)17(22)20(13-6-7-13)14(19-16)10-18-8-4-3-5-9-21/h13,18,21H,3-10H2,1-2H3
InChIKeyYFNMEKWNYVZBCB-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.66
Rot. Bonds8

About 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 39148919) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID39148919
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCCCCCO)n(C3CC3)c(=O)c2c1C
InChIInChI=1S/C17H25N3O2S/c1-11-12(2)23-16-15(11)17(22)20(13-6-7-13)14(19-16)10-18-8-4-3-5-9-21/h13,18,21H,3-10H2,1-2H3
InChIKeyYFNMEKWNYVZBCB-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-2-[(2-hydroxyethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39147039
3-cyclopropyl-2-(propylaminomethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39148539
2-[4-(2-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]acetamide
CID 16672546
11-cyclopropyl-10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39147192
N-cyclopropyl-2-[4-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)piperidin-1-yl]acetamide
CID 46959387
11-(iodomethyl)-4,5,10-trimethyl-6-thia-10-thionia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one;bis(molecular iodine);iodide
CID 21235675
5,6-dimethyl-3-[3-(propylamino)propyl]thieno[2,3-d]pyrimidin-4-one
CID 61387977
3-cyclopropyl-7-methyl-2-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030762
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
2,5,6-trimethyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
CID 46959379
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]butan-1-ol
CID 106841669
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 39148919) is 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CNCCCCCO)n(C3CC3)c(=O)c2c1C.
What is the InChIKey of 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YFNMEKWNYVZBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-12(2)23-16-15(11)17(22)20(13-6-7-13)14(19-16)10-18-8-4-3-5-9-21/h13,18,21H,3-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 335.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(5-hydroxypentylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39148919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).