3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea

C21H30FN7O2 — CID 23153028

IUPAC3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea
SMILESCN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)CC1
InChIInChI=1S/C21H30FN7O2/c1-27(2)10-11-29-8-6-16(7-9-29)28(3)21(30)26-19-13-20(25-14-24-19)31-18-5-4-15(23)12-17(18)22/h4-5,12-14,16H,6-11,23H2,1-3H3,(H,24,25,26,30)
InChIKeyRMEHPFMPQMNQFH-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.48
Rot. Bonds7

About 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea

3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea (PubChem CID 23153028) has the molecular formula C21H30FN7O2 and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea
PubChem CID23153028
Molecular FormulaC21H30FN7O2
Molecular Weight431.52 g/mol
Exact Mass431.24
IUPAC Name3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea
SMILESCN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)CC1
InChIInChI=1S/C21H30FN7O2/c1-27(2)10-11-29-8-6-16(7-9-29)28(3)21(30)26-19-13-20(25-14-24-19)31-18-5-4-15(23)12-17(18)22/h4-5,12-14,16H,6-11,23H2,1-3H3,(H,24,25,26,30)
InChIKeyRMEHPFMPQMNQFH-UHFFFAOYSA-N
XLogP2.48
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea (CID 23153028) is 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea is CN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N)cc3F)ncn2)CC1.
What is the InChIKey of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea?
The InChIKey is RMEHPFMPQMNQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O2/c1-27(2)10-11-29-8-6-16(7-9-29)28(3)21(30)26-19-13-20(25-14-24-19)31-18-5-4-15(23)12-17(18)22/h4-5,12-14,16H,6-11,23H2,1-3H3,(H,24,25,26,30).
What are the key properties of 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea?
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea has a molecular weight of 431.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 23153028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).