6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one

C19H25FN4O3 — CID 68846340

IUPAC6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one
SMILESCCOc1cc(CN(c2cc(OC)nc(=O)[nH]2)C2CCNCC2)ccc1F
InChIInChI=1S/C19H25FN4O3/c1-3-27-16-10-13(4-5-15(16)20)12-24(14-6-8-21-9-7-14)17-11-18(26-2)23-19(25)22-17/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,22,23,25)
InChIKeyFHEPQEQKEZUBBH-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.07
Rot. Bonds7

About 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one

6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one (PubChem CID 68846340) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one
PubChem CID68846340
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one
SMILESCCOc1cc(CN(c2cc(OC)nc(=O)[nH]2)C2CCNCC2)ccc1F
InChIInChI=1S/C19H25FN4O3/c1-3-27-16-10-13(4-5-15(16)20)12-24(14-6-8-21-9-7-14)17-11-18(26-2)23-19(25)22-17/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,22,23,25)
InChIKeyFHEPQEQKEZUBBH-UHFFFAOYSA-N
XLogP2.07
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one?
The IUPAC name of 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one (CID 68846340) is 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one is CCOc1cc(CN(c2cc(OC)nc(=O)[nH]2)C2CCNCC2)ccc1F.
What is the InChIKey of 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one?
The InChIKey is FHEPQEQKEZUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-3-27-16-10-13(4-5-15(16)20)12-24(14-6-8-21-9-7-14)17-11-18(26-2)23-19(25)22-17/h4-5,10-11,14,21H,3,6-9,12H2,1-2H3,(H,22,23,25).
What are the key properties of 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one?
6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one has a molecular weight of 376.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]-4-methoxy-1H-pyrimidin-2-one is sourced from PubChem (CID 68846340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).