1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea

C22H21FN6O4 — CID 56683419

IUPAC1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H21FN6O4/c1-24-21(31)25-13-7-5-12(6-8-13)18-26-19-17(20(30)28(3)22(32)27(19)2)29(18)14-9-10-16(33-4)15(23)11-14/h5-11H,1-4H3,(H2,24,25,31)
InChIKeyKUNHONSCMZMIPZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.99
Rot. Bonds4

About 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea

1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea (PubChem CID 56683419) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
PubChem CID56683419
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H21FN6O4/c1-24-21(31)25-13-7-5-12(6-8-13)18-26-19-17(20(30)28(3)22(32)27(19)2)29(18)14-9-10-16(33-4)15(23)11-14/h5-11H,1-4H3,(H2,24,25,31)
InChIKeyKUNHONSCMZMIPZ-UHFFFAOYSA-N
XLogP1.99
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea (CID 56683419) is 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea?
The InChIKey is KUNHONSCMZMIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-24-21(31)25-13-7-5-12(6-8-13)18-26-19-17(20(30)28(3)22(32)27(19)2)29(18)14-9-10-16(33-4)15(23)11-14/h5-11H,1-4H3,(H2,24,25,31).
What are the key properties of 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea?
1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea has a molecular weight of 452.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea is sourced from PubChem (CID 56683419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).