1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide

C22H19FN6O3 — CID 122685176

IUPAC1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cc(F)cc2n1-c1nc(NCc2ccccc2)c2c(n1)OCC2
InChIInChI=1S/C22H19FN6O3/c1-31-22-26-17-15(18(24)30)9-13(23)10-16(17)29(22)21-27-19(14-7-8-32-20(14)28-21)25-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,24,30)(H,25,27,28)
InChIKeyUHJJFOALGYBPHM-UHFFFAOYSA-N
MW434.43 g/mol
LogP2.61
Rot. Bonds6

About 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide

1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide (PubChem CID 122685176) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
PubChem CID122685176
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cc(F)cc2n1-c1nc(NCc2ccccc2)c2c(n1)OCC2
InChIInChI=1S/C22H19FN6O3/c1-31-22-26-17-15(18(24)30)9-13(23)10-16(17)29(22)21-27-19(14-7-8-32-20(14)28-21)25-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,24,30)(H,25,27,28)
InChIKeyUHJJFOALGYBPHM-UHFFFAOYSA-N
XLogP2.61
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide (CID 122685176) is 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cc(F)cc2n1-c1nc(NCc2ccccc2)c2c(n1)OCC2.
What is the InChIKey of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide?
The InChIKey is UHJJFOALGYBPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-31-22-26-17-15(18(24)30)9-13(23)10-16(17)29(22)21-27-19(14-7-8-32-20(14)28-21)25-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,24,30)(H,25,27,28).
What are the key properties of 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide?
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide has a molecular weight of 434.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 122685176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).