5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine

C20H20ClFN4O — CID 71556597

IUPAC5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
SMILESCC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyQOYBBWVYGKBBJF-QGZVFWFLSA-N
MW386.86 g/mol
LogP5.08
Rot. Bonds7

About 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine

5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine (PubChem CID 71556597) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
PubChem CID71556597
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
SMILESCC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyQOYBBWVYGKBBJF-QGZVFWFLSA-N
XLogP5.08
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine (CID 71556597) is 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine is CC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F.
What is the InChIKey of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The InChIKey is QOYBBWVYGKBBJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine has a molecular weight of 386.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 71556597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).