3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea

C18H23FN6O2 — CID 69008179

IUPAC3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea
SMILESCN1CCC[C@@H](N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C1
InChIInChI=1S/C18H23FN6O2/c1-24-7-3-4-13(10-24)25(2)18(26)23-16-9-17(22-11-21-16)27-15-6-5-12(20)8-14(15)19/h5-6,8-9,11,13H,3-4,7,10,20H2,1-2H3,(H,21,22,23,26)/t13-/m1/s1
InChIKeyBJPALSONTRLRMJ-CYBMUJFWSA-N
MW374.42 g/mol
LogP2.55
Rot. Bonds4

About 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea

3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea (PubChem CID 69008179) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea
PubChem CID69008179
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea
SMILESCN1CCC[C@@H](N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C1
InChIInChI=1S/C18H23FN6O2/c1-24-7-3-4-13(10-24)25(2)18(26)23-16-9-17(22-11-21-16)27-15-6-5-12(20)8-14(15)19/h5-6,8-9,11,13H,3-4,7,10,20H2,1-2H3,(H,21,22,23,26)/t13-/m1/s1
InChIKeyBJPALSONTRLRMJ-CYBMUJFWSA-N
XLogP2.55
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea (CID 69008179) is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea is CN1CCC[C@@H](N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)C1.
What is the InChIKey of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea?
The InChIKey is BJPALSONTRLRMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-24-7-3-4-13(10-24)25(2)18(26)23-16-9-17(22-11-21-16)27-15-6-5-12(20)8-14(15)19/h5-6,8-9,11,13H,3-4,7,10,20H2,1-2H3,(H,21,22,23,26)/t13-/m1/s1.
What are the key properties of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea?
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea has a molecular weight of 374.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-methyl-1-[(3R)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 69008179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).