7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C21H20F2N4O2 — CID 139421174

IUPAC7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCCc1nc(OC)ccc1Nc1nc(=O)cc2n1C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-3-16-17(5-7-20(24-16)29-2)25-21-26-19(28)11-15-4-6-18(27(15)21)12-8-13(22)10-14(23)9-12/h5,7-11,18H,3-4,6H2,1-2H3,(H,25,26,28)
InChIKeyZRJPDULXHKOVFW-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.77
Rot. Bonds5

About 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421174) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421174
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCCc1nc(OC)ccc1Nc1nc(=O)cc2n1C(c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C21H20F2N4O2/c1-3-16-17(5-7-20(24-16)29-2)25-21-26-19(28)11-15-4-6-18(27(15)21)12-8-13(22)10-14(23)9-12/h5,7-11,18H,3-4,6H2,1-2H3,(H,25,26,28)
InChIKeyZRJPDULXHKOVFW-UHFFFAOYSA-N
XLogP3.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421174) is 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is CCc1nc(OC)ccc1Nc1nc(=O)cc2n1C(c1cc(F)cc(F)c1)CC2.
What is the InChIKey of 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is ZRJPDULXHKOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-3-16-17(5-7-20(24-16)29-2)25-21-26-19(28)11-15-4-6-18(27(15)21)12-8-13(22)10-14(23)9-12/h5,7-11,18H,3-4,6H2,1-2H3,(H,25,26,28).
What are the key properties of 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 398.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).