2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H14FN5OS — CID 66596313

IUPAC2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(Cn3cc(CN)c(CF)n3)nc2s1
InChIInChI=1S/C13H14FN5OS/c1-7-2-9-12(20)16-11(17-13(9)21-7)6-19-5-8(4-15)10(3-14)18-19/h2,5H,3-4,6,15H2,1H3,(H,16,17,20)
InChIKeyXNFSJUNTTUCUHF-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds4

About 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 66596313) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID66596313
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Name2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(Cn3cc(CN)c(CF)n3)nc2s1
InChIInChI=1S/C13H14FN5OS/c1-7-2-9-12(20)16-11(17-13(9)21-7)6-19-5-8(4-15)10(3-14)18-19/h2,5H,3-4,6,15H2,1H3,(H,16,17,20)
InChIKeyXNFSJUNTTUCUHF-UHFFFAOYSA-N
XLogP1.47
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 66596313) is 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(Cn3cc(CN)c(CF)n3)nc2s1.
What is the InChIKey of 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XNFSJUNTTUCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5OS/c1-7-2-9-12(20)16-11(17-13(9)21-7)6-19-5-8(4-15)10(3-14)18-19/h2,5H,3-4,6,15H2,1H3,(H,16,17,20).
What are the key properties of 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 307.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3-(fluoromethyl)pyrazol-1-yl]methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 66596313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).