(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine

C20H21FN4O — CID 67967770

IUPAC(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESCCOc1ccc(-c2cc(NC[C@H](N)c3ccccc3)ncn2)cc1F
InChIInChI=1S/C20H21FN4O/c1-2-26-19-9-8-15(10-16(19)21)18-11-20(25-13-24-18)23-12-17(22)14-6-4-3-5-7-14/h3-11,13,17H,2,12,22H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyCOFYLYLIYGSKBJ-KRWDZBQOSA-N
MW352.41 g/mol
LogP3.79
Rot. Bonds7

About (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine

(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine (PubChem CID 67967770) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
PubChem CID67967770
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESCCOc1ccc(-c2cc(NC[C@H](N)c3ccccc3)ncn2)cc1F
InChIInChI=1S/C20H21FN4O/c1-2-26-19-9-8-15(10-16(19)21)18-11-20(25-13-24-18)23-12-17(22)14-6-4-3-5-7-14/h3-11,13,17H,2,12,22H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyCOFYLYLIYGSKBJ-KRWDZBQOSA-N
XLogP3.79
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine (CID 67967770) is (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine is CCOc1ccc(-c2cc(NC[C@H](N)c3ccccc3)ncn2)cc1F.
What is the InChIKey of (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The InChIKey is COFYLYLIYGSKBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-2-26-19-9-8-15(10-16(19)21)18-11-20(25-13-24-18)23-12-17(22)14-6-4-3-5-7-14/h3-11,13,17H,2,12,22H2,1H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine has a molecular weight of 352.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 67967770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).