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

C28H27ClF2N4O2 — CID 11375912

IUPAC5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(Cl)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H27ClF2N4O2/c1-19-26(20-7-5-8-21(29)17-20)27(36)34(16-15-33(2)14-12-22-9-3-4-13-32-22)28(37)35(19)18-23-24(30)10-6-11-25(23)31/h3-11,13,17H,12,14-16,18H2,1-2H3
InChIKeyYGUJDFKDMMOLLH-UHFFFAOYSA-N
MW525.00 g/mol
LogP4.53
Rot. Bonds9

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

5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (PubChem CID 11375912) has the molecular formula C28H27ClF2N4O2 and a molecular weight of 525.00 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
PubChem CID11375912
Molecular FormulaC28H27ClF2N4O2
Molecular Weight525.00 g/mol
Exact Mass524.18
IUPAC Name5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(Cl)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C28H27ClF2N4O2/c1-19-26(20-7-5-8-21(29)17-20)27(36)34(16-15-33(2)14-12-22-9-3-4-13-32-22)28(37)35(19)18-23-24(30)10-6-11-25(23)31/h3-11,13,17H,12,14-16,18H2,1-2H3
InChIKeyYGUJDFKDMMOLLH-UHFFFAOYSA-N
XLogP4.53
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-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-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione (CID 11375912) is 5-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione is Cc1c(-c2cccc(Cl)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
The InChIKey is YGUJDFKDMMOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2/c1-19-26(20-7-5-8-21(29)17-20)27(36)34(16-15-33(2)14-12-22-9-3-4-13-32-22)28(37)35(19)18-23-24(30)10-6-11-25(23)31/h3-11,13,17H,12,14-16,18H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]pyrimidine-2,4-dione?
5-(3-chlorophenyl)-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 525.00 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-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 11375912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).