1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea

C20H20FN5O2 — CID 42474572

IUPAC1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCOc1cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)nc(C)n1
InChIInChI=1S/C20H20FN5O2/c1-12-4-5-16(10-17(12)21)26-20(27)25-15-8-6-14(7-9-15)24-18-11-19(28-3)23-13(2)22-18/h4-11H,1-3H3,(H,22,23,24)(H2,25,26,27)
InChIKeyCSWUEIAADPWDKR-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.63
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea

1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 42474572) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID42474572
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCOc1cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)nc(C)n1
InChIInChI=1S/C20H20FN5O2/c1-12-4-5-16(10-17(12)21)26-20(27)25-15-8-6-14(7-9-15)24-18-11-19(28-3)23-13(2)22-18/h4-11H,1-3H3,(H,22,23,24)(H2,25,26,27)
InChIKeyCSWUEIAADPWDKR-UHFFFAOYSA-N
XLogP4.63
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea (CID 42474572) is 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea is COc1cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)nc(C)n1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is CSWUEIAADPWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12-4-5-16(10-17(12)21)26-20(27)25-15-8-6-14(7-9-15)24-18-11-19(28-3)23-13(2)22-18/h4-11H,1-3H3,(H,22,23,24)(H2,25,26,27).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 381.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 42474572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).