1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C19H23F2N5O2 — CID 70707804

IUPAC1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
InChIKeyYIYJGUOBSMNZIN-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 70707804) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID70707804
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Name1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2NCc2cccc(OC(F)F)c2)C1
InChIInChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
InChIKeyYIYJGUOBSMNZIN-UHFFFAOYSA-N
XLogP2.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 70707804) is 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2NCc2cccc(OC(F)F)c2)C1.
What is the InChIKey of 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is YIYJGUOBSMNZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 391.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(difluoromethoxy)phenyl]methylamino]-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 70707804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).