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

C29H28F2N4O4 — CID 11005990

IUPAC5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3c(c2)OCO3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C29H28F2N4O4/c1-19-27(20-9-10-25-26(16-20)39-18-38-25)28(36)34(15-14-33(2)13-11-21-6-3-4-12-32-21)29(37)35(19)17-22-23(30)7-5-8-24(22)31/h3-10,12,16H,11,13-15,17-18H2,1-2H3
InChIKeyMSDRULHMRPKHSG-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.61
Rot. Bonds9

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

5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 11005990) has the molecular formula C29H28F2N4O4 and a molecular weight of 534.56 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID11005990
Molecular FormulaC29H28F2N4O4
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc3c(c2)OCO3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C29H28F2N4O4/c1-19-27(20-9-10-25-26(16-20)39-18-38-25)28(36)34(15-14-33(2)13-11-21-6-3-4-12-32-21)29(37)35(19)17-22-23(30)7-5-8-24(22)31/h3-10,12,16H,11,13-15,17-18H2,1-2H3
InChIKeyMSDRULHMRPKHSG-UHFFFAOYSA-N
XLogP3.61
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 11005990) is 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is MSDRULHMRPKHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O4/c1-19-27(20-9-10-25-26(16-20)39-18-38-25)28(36)34(15-14-33(2)13-11-21-6-3-4-12-32-21)29(37)35(19)17-22-23(30)7-5-8-24(22)31/h3-10,12,16H,11,13-15,17-18H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione has a molecular weight of 534.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11005990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).