1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione

C30H32F2N4O3 — CID 10098618

IUPAC1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C30H32F2N4O3/c1-20(18-34(3)16-14-23-10-5-6-15-33-23)36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m1/s1
InChIKeyGNENPVYUZQIQKL-HXUWFJFHSA-N
MW534.61 g/mol
LogP4.45
Rot. Bonds10

About 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione (PubChem CID 10098618) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione
PubChem CID10098618
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CCc3ccccn3)c2=O)c1
InChIInChI=1S/C30H32F2N4O3/c1-20(18-34(3)16-14-23-10-5-6-15-33-23)36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m1/s1
InChIKeyGNENPVYUZQIQKL-HXUWFJFHSA-N
XLogP4.45
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione (CID 10098618) is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CCc3ccccn3)c2=O)c1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GNENPVYUZQIQKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-20(18-34(3)16-14-23-10-5-6-15-33-23)36-29(37)28(22-9-7-11-24(17-22)39-4)21(2)35(30(36)38)19-25-26(31)12-8-13-27(25)32/h5-13,15,17,20H,14,16,18-19H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione has a molecular weight of 534.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-1-[methyl(2-pyridin-2-ylethyl)amino]propan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10098618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).