2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C18H19FN4O2S — CID 167794034

IUPAC2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESN[C@@H]1COCC[C@@H]1NCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C18H19FN4O2S/c19-11-3-1-10(2-4-11)15-7-14-17(26-15)18(24)23-16(22-14)8-21-13-5-6-25-9-12(13)20/h1-4,7,12-13,21H,5-6,8-9,20H2,(H,22,23,24)/t12-,13+/m1/s1
InChIKeyALUWBDNKRCCDEI-OLZOCXBDSA-N
MW374.44 g/mol
LogP2.00
Rot. Bonds4

About 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 167794034) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID167794034
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESN[C@@H]1COCC[C@@H]1NCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1
InChIInChI=1S/C18H19FN4O2S/c19-11-3-1-10(2-4-11)15-7-14-17(26-15)18(24)23-16(22-14)8-21-13-5-6-25-9-12(13)20/h1-4,7,12-13,21H,5-6,8-9,20H2,(H,22,23,24)/t12-,13+/m1/s1
InChIKeyALUWBDNKRCCDEI-OLZOCXBDSA-N
XLogP2.00
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 167794034) is 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is N[C@@H]1COCC[C@@H]1NCc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1.
What is the InChIKey of 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ALUWBDNKRCCDEI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-11-3-1-10(2-4-11)15-7-14-17(26-15)18(24)23-16(22-14)8-21-13-5-6-25-9-12(13)20/h1-4,7,12-13,21H,5-6,8-9,20H2,(H,22,23,24)/t12-,13+/m1/s1.
What are the key properties of 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 374.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 167794034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).