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

C17H25FN4O2S — CID 134384735

IUPAC6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C1CC1C)c(=O)n2CCCF
InChIInChI=1S/C17H25FN4O2S/c1-10-8-12(10)22-15(23)14-11(2)13(9-20-6-5-19)25-16(14)21(17(22)24)7-3-4-18/h10,12,20H,3-9,19H2,1-2H3
InChIKeyKPTKJDKYPWHSQQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.52
Rot. Bonds8

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

6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134384735) has the molecular formula C17H25FN4O2S and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134384735
Molecular FormulaC17H25FN4O2S
Molecular Weight368.48 g/mol
Exact Mass368.17
IUPAC Name6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CNCCN)sc2c1c(=O)n(C1CC1C)c(=O)n2CCCF
InChIInChI=1S/C17H25FN4O2S/c1-10-8-12(10)22-15(23)14-11(2)13(9-20-6-5-19)25-16(14)21(17(22)24)7-3-4-18/h10,12,20H,3-9,19H2,1-2H3
InChIKeyKPTKJDKYPWHSQQ-UHFFFAOYSA-N
XLogP1.52
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477
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
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-1-(cyclopropylmethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134384764
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(fluoromethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305386
1-(2-fluoroethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134367522
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134384777
tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134385443
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481
6-[(2-aminoethylamino)methyl]-3-(2,2-difluoroethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122575533
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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 134384735) is 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CNCCN)sc2c1c(=O)n(C1CC1C)c(=O)n2CCCF.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KPTKJDKYPWHSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2S/c1-10-8-12(10)22-15(23)14-11(2)13(9-20-6-5-19)25-16(14)21(17(22)24)7-3-4-18/h10,12,20H,3-9,19H2,1-2H3.
What are the key properties of 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 368.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-1-(3-fluoropropyl)-5-methyl-3-(2-methylcyclopropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134384735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).